Program PWSCF v.5.1.1 starts on 24May2015 at 10:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 31 9 2327 641 113 Max 73 32 10 2330 664 117 Sum 3467 1489 477 111763 31393 5535 bravais-lattice index = 14 lattice parameter (alat) = 13.3651 a.u. unit-cell volume = 677.4455 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.365108 celldm(2)= 1.000000 celldm(3)= 1.061151 celldm(4)= 0.831347 celldm(5)= 0.831347 celldm(6)= 0.845693 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.845693 0.533670 0.000000 ) a(3) = ( 0.882184 0.255078 0.531721 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.584672 -0.898909 ) b(2) = ( 0.000000 1.873816 -0.898909 ) b(3) = ( 0.000000 0.000000 1.880685 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 226 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.2686693), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.5373386), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.8060080), wk = 0.0044643 k( 5) = ( 0.0000000 0.2342270 -0.1123637), wk = 0.0044643 k( 6) = ( 0.0000000 0.2342270 0.1563056), wk = 0.0044643 k( 7) = ( 0.0000000 0.2342270 0.4249750), wk = 0.0044643 k( 8) = ( 0.0000000 0.2342270 0.6936443), wk = 0.0044643 k( 9) = ( 0.0000000 0.2342270 -0.9183717), wk = 0.0044643 k( 10) = ( 0.0000000 0.2342270 -0.6497023), wk = 0.0044643 k( 11) = ( 0.0000000 0.2342270 -0.3810330), wk = 0.0044643 k( 12) = ( 0.0000000 0.4684540 -0.2247274), wk = 0.0044643 k( 13) = ( 0.0000000 0.4684540 0.0439420), wk = 0.0044643 k( 14) = ( 0.0000000 0.4684540 0.3126113), wk = 0.0044643 k( 15) = ( 0.0000000 0.4684540 0.5812806), wk = 0.0044643 k( 16) = ( 0.0000000 0.4684540 -1.0307353), wk = 0.0044643 k( 17) = ( 0.0000000 0.4684540 -0.7620660), wk = 0.0044643 k( 18) = ( 0.0000000 0.4684540 -0.4933967), wk = 0.0044643 k( 19) = ( 0.0000000 0.7026810 -0.3370910), wk = 0.0044643 k( 20) = ( 0.0000000 0.7026810 -0.0684217), wk = 0.0044643 k( 21) = ( 0.0000000 0.7026810 0.2002476), wk = 0.0044643 k( 22) = ( 0.0000000 0.7026810 0.4689169), wk = 0.0044643 k( 23) = ( 0.0000000 0.7026810 -1.1430990), wk = 0.0044643 k( 24) = ( 0.0000000 0.7026810 -0.8744297), wk = 0.0044643 k( 25) = ( 0.0000000 0.7026810 -0.6057604), wk = 0.0044643 k( 26) = ( 0.0000000 -0.9369080 0.4494547), wk = 0.0022321 k( 27) = ( 0.0000000 -0.9369080 0.7181241), wk = 0.0044643 k( 28) = ( 0.0000000 -0.9369080 0.9867934), wk = 0.0044643 k( 29) = ( 0.0000000 -0.9369080 1.2554627), wk = 0.0044643 k( 30) = ( 0.1250000 -0.1980840 -0.1123637), wk = 0.0044643 k( 31) = ( 0.1250000 -0.1980840 0.1563056), wk = 0.0044643 k( 32) = ( 0.1250000 -0.1980840 0.4249750), wk = 0.0044643 k( 33) = ( 0.1250000 -0.1980840 0.6936443), wk = 0.0044643 k( 34) = ( 0.1250000 -0.1980840 -0.9183717), wk = 0.0044643 k( 35) = ( 0.1250000 -0.1980840 -0.6497023), wk = 0.0044643 k( 36) = ( 0.1250000 -0.1980840 -0.3810330), wk = 0.0044643 k( 37) = ( 0.1250000 0.0361430 -0.2247274), wk = 0.0044643 k( 38) = ( 0.1250000 0.0361430 0.0439420), wk = 0.0044643 k( 39) = ( 0.1250000 0.0361430 0.3126113), wk = 0.0044643 k( 40) = ( 0.1250000 0.0361430 0.5812806), wk = 0.0044643 k( 41) = ( 0.1250000 0.0361430 -1.0307353), wk = 0.0044643 k( 42) = ( 0.1250000 0.0361430 -0.7620660), wk = 0.0044643 k( 43) = ( 0.1250000 0.0361430 -0.4933967), wk = 0.0044643 k( 44) = ( 0.1250000 0.2703700 -0.3370910), wk = 0.0044643 k( 45) = ( 0.1250000 0.2703700 -0.0684217), wk = 0.0044643 k( 46) = ( 0.1250000 0.2703700 0.2002476), wk = 0.0044643 k( 47) = ( 0.1250000 0.2703700 0.4689169), wk = 0.0044643 k( 48) = ( 0.1250000 0.2703700 -1.1430990), wk = 0.0044643 k( 49) = ( 0.1250000 0.2703700 -0.8744297), wk = 0.0044643 k( 50) = ( 0.1250000 0.2703700 -0.6057604), wk = 0.0044643 k( 51) = ( 0.1250000 0.5045969 -0.4494547), wk = 0.0044643 k( 52) = ( 0.1250000 0.5045969 -0.1807854), wk = 0.0044643 k( 53) = ( 0.1250000 0.5045969 0.0878839), wk = 0.0044643 k( 54) = ( 0.1250000 0.5045969 0.3565532), wk = 0.0044643 k( 55) = ( 0.1250000 0.5045969 -1.2554627), wk = 0.0044643 k( 56) = ( 0.1250000 0.5045969 -0.9867934), wk = 0.0044643 k( 57) = ( 0.1250000 0.5045969 -0.7181241), wk = 0.0044643 k( 58) = ( 0.1250000 -1.1349920 0.3370910), wk = 0.0044643 k( 59) = ( 0.1250000 -1.1349920 0.6057604), wk = 0.0044643 k( 60) = ( 0.1250000 -1.1349920 0.8744297), wk = 0.0044643 k( 61) = ( 0.1250000 -1.1349920 1.1430990), wk = 0.0044643 k( 62) = ( 0.1250000 -1.1349920 -0.4689169), wk = 0.0044643 k( 63) = ( 0.1250000 -1.1349920 -0.2002476), wk = 0.0044643 k( 64) = ( 0.1250000 -1.1349920 0.0684217), wk = 0.0044643 k( 65) = ( 0.1250000 -0.9007650 0.2247274), wk = 0.0044643 k( 66) = ( 0.1250000 -0.9007650 0.4933967), wk = 0.0044643 k( 67) = ( 0.1250000 -0.9007650 0.7620660), wk = 0.0044643 k( 68) = ( 0.1250000 -0.9007650 1.0307353), wk = 0.0044643 k( 69) = ( 0.1250000 -0.9007650 -0.5812806), wk = 0.0044643 k( 70) = ( 0.1250000 -0.9007650 -0.3126113), wk = 0.0044643 k( 71) = ( 0.1250000 -0.9007650 -0.0439420), wk = 0.0044643 k( 72) = ( 0.1250000 -0.6665380 0.1123637), wk = 0.0044643 k( 73) = ( 0.1250000 -0.6665380 0.3810330), wk = 0.0044643 k( 74) = ( 0.1250000 -0.6665380 0.6497023), wk = 0.0044643 k( 75) = ( 0.1250000 -0.6665380 0.9183717), wk = 0.0044643 k( 76) = ( 0.1250000 -0.6665380 -0.6936443), wk = 0.0044643 k( 77) = ( 0.1250000 -0.6665380 -0.4249750), wk = 0.0044643 k( 78) = ( 0.1250000 -0.6665380 -0.1563056), wk = 0.0044643 k( 79) = ( 0.1250000 -0.4323110 -0.0000000), wk = 0.0044643 k( 80) = ( 0.1250000 -0.4323110 0.2686693), wk = 0.0044643 k( 81) = ( 0.1250000 -0.4323110 0.5373386), wk = 0.0044643 k( 82) = ( 0.1250000 -0.4323110 0.8060080), wk = 0.0044643 k( 83) = ( 0.1250000 -0.4323110 -0.8060080), wk = 0.0044643 k( 84) = ( 0.1250000 -0.4323110 -0.5373386), wk = 0.0044643 k( 85) = ( 0.1250000 -0.4323110 -0.2686693), wk = 0.0044643 k( 86) = ( 0.2500000 -0.3961681 -0.2247274), wk = 0.0044643 k( 87) = ( 0.2500000 -0.3961681 0.0439420), wk = 0.0044643 k( 88) = ( 0.2500000 -0.3961681 0.3126113), wk = 0.0044643 k( 89) = ( 0.2500000 -0.3961681 0.5812806), wk = 0.0044643 k( 90) = ( 0.2500000 -0.3961681 -1.0307353), wk = 0.0044643 k( 91) = ( 0.2500000 -0.3961681 -0.7620660), wk = 0.0044643 k( 92) = ( 0.2500000 -0.3961681 -0.4933967), wk = 0.0044643 k( 93) = ( 0.2500000 -0.1619411 -0.3370910), wk = 0.0044643 k( 94) = ( 0.2500000 -0.1619411 -0.0684217), wk = 0.0044643 k( 95) = ( 0.2500000 -0.1619411 0.2002476), wk = 0.0044643 k( 96) = ( 0.2500000 -0.1619411 0.4689169), wk = 0.0044643 k( 97) = ( 0.2500000 -0.1619411 -1.1430990), wk = 0.0044643 k( 98) = ( 0.2500000 -0.1619411 -0.8744297), wk = 0.0044643 k( 99) = ( 0.2500000 -0.1619411 -0.6057604), wk = 0.0044643 k( 100) = ( 0.2500000 0.0722859 -0.4494547), wk = 0.0044643 k( 101) = ( 0.2500000 0.0722859 -0.1807854), wk = 0.0044643 k( 102) = ( 0.2500000 0.0722859 0.0878839), wk = 0.0044643 k( 103) = ( 0.2500000 0.0722859 0.3565532), wk = 0.0044643 k( 104) = ( 0.2500000 0.0722859 -1.2554627), wk = 0.0044643 k( 105) = ( 0.2500000 0.0722859 -0.9867934), wk = 0.0044643 k( 106) = ( 0.2500000 0.0722859 -0.7181241), wk = 0.0044643 k( 107) = ( 0.2500000 0.3065129 -0.5618184), wk = 0.0044643 k( 108) = ( 0.2500000 0.3065129 -0.2931491), wk = 0.0044643 k( 109) = ( 0.2500000 0.3065129 -0.0244798), wk = 0.0044643 k( 110) = ( 0.2500000 0.3065129 0.2441896), wk = 0.0044643 k( 111) = ( 0.2500000 0.3065129 -1.3678264), wk = 0.0044643 k( 112) = ( 0.2500000 0.3065129 -1.0991571), wk = 0.0044643 k( 113) = ( 0.2500000 0.3065129 -0.8304877), wk = 0.0044643 k( 114) = ( 0.2500000 -1.3330760 0.2247274), wk = 0.0044643 k( 115) = ( 0.2500000 -1.3330760 0.4933967), wk = 0.0044643 k( 116) = ( 0.2500000 -1.3330760 0.7620660), wk = 0.0044643 k( 117) = ( 0.2500000 -1.3330760 1.0307353), wk = 0.0044643 k( 118) = ( 0.2500000 -1.3330760 -0.5812806), wk = 0.0044643 k( 119) = ( 0.2500000 -1.3330760 -0.3126113), wk = 0.0044643 k( 120) = ( 0.2500000 -1.3330760 -0.0439420), wk = 0.0044643 k( 121) = ( 0.2500000 -1.0988490 0.1123637), wk = 0.0044643 k( 122) = ( 0.2500000 -1.0988490 0.3810330), wk = 0.0044643 k( 123) = ( 0.2500000 -1.0988490 0.6497023), wk = 0.0044643 k( 124) = ( 0.2500000 -1.0988490 0.9183717), wk = 0.0044643 k( 125) = ( 0.2500000 -1.0988490 -0.6936443), wk = 0.0044643 k( 126) = ( 0.2500000 -1.0988490 -0.4249750), wk = 0.0044643 k( 127) = ( 0.2500000 -1.0988490 -0.1563056), wk = 0.0044643 k( 128) = ( 0.2500000 -0.8646220 -0.0000000), wk = 0.0044643 k( 129) = ( 0.2500000 -0.8646220 0.2686693), wk = 0.0044643 k( 130) = ( 0.2500000 -0.8646220 0.5373386), wk = 0.0044643 k( 131) = ( 0.2500000 -0.8646220 0.8060080), wk = 0.0044643 k( 132) = ( 0.2500000 -0.8646220 -0.8060080), wk = 0.0044643 k( 133) = ( 0.2500000 -0.8646220 -0.5373386), wk = 0.0044643 k( 134) = ( 0.2500000 -0.8646220 -0.2686693), wk = 0.0044643 k( 135) = ( 0.2500000 -0.6303951 -0.1123637), wk = 0.0044643 k( 136) = ( 0.2500000 -0.6303951 0.1563056), wk = 0.0044643 k( 137) = ( 0.2500000 -0.6303951 0.4249750), wk = 0.0044643 k( 138) = ( 0.2500000 -0.6303951 0.6936443), wk = 0.0044643 k( 139) = ( 0.2500000 -0.6303951 -0.9183717), wk = 0.0044643 k( 140) = ( 0.2500000 -0.6303951 -0.6497023), wk = 0.0044643 k( 141) = ( 0.2500000 -0.6303951 -0.3810330), wk = 0.0044643 k( 142) = ( 0.3750000 -0.5942521 -0.3370910), wk = 0.0044643 k( 143) = ( 0.3750000 -0.5942521 -0.0684217), wk = 0.0044643 k( 144) = ( 0.3750000 -0.5942521 0.2002476), wk = 0.0044643 k( 145) = ( 0.3750000 -0.5942521 0.4689169), wk = 0.0044643 k( 146) = ( 0.3750000 -0.5942521 -1.1430990), wk = 0.0044643 k( 147) = ( 0.3750000 -0.5942521 -0.8744297), wk = 0.0044643 k( 148) = ( 0.3750000 -0.5942521 -0.6057604), wk = 0.0044643 k( 149) = ( 0.3750000 -0.3600251 -0.4494547), wk = 0.0044643 k( 150) = ( 0.3750000 -0.3600251 -0.1807854), wk = 0.0044643 k( 151) = ( 0.3750000 -0.3600251 0.0878839), wk = 0.0044643 k( 152) = ( 0.3750000 -0.3600251 0.3565532), wk = 0.0044643 k( 153) = ( 0.3750000 -0.3600251 -1.2554627), wk = 0.0044643 k( 154) = ( 0.3750000 -0.3600251 -0.9867934), wk = 0.0044643 k( 155) = ( 0.3750000 -0.3600251 -0.7181241), wk = 0.0044643 k( 156) = ( 0.3750000 -0.1257981 -0.5618184), wk = 0.0044643 k( 157) = ( 0.3750000 -0.1257981 -0.2931491), wk = 0.0044643 k( 158) = ( 0.3750000 -0.1257981 -0.0244798), wk = 0.0044643 k( 159) = ( 0.3750000 -0.1257981 0.2441896), wk = 0.0044643 k( 160) = ( 0.3750000 -0.1257981 -1.3678264), wk = 0.0044643 k( 161) = ( 0.3750000 -0.1257981 -1.0991571), wk = 0.0044643 k( 162) = ( 0.3750000 -0.1257981 -0.8304877), wk = 0.0044643 k( 163) = ( 0.3750000 0.1084289 -0.6741821), wk = 0.0044643 k( 164) = ( 0.3750000 0.1084289 -0.4055128), wk = 0.0044643 k( 165) = ( 0.3750000 0.1084289 -0.1368434), wk = 0.0044643 k( 166) = ( 0.3750000 0.1084289 0.1318259), wk = 0.0044643 k( 167) = ( 0.3750000 0.1084289 -1.4801901), wk = 0.0044643 k( 168) = ( 0.3750000 0.1084289 -1.2115207), wk = 0.0044643 k( 169) = ( 0.3750000 0.1084289 -0.9428514), wk = 0.0044643 k( 170) = ( 0.3750000 -1.5311601 0.1123637), wk = 0.0044643 k( 171) = ( 0.3750000 -1.5311601 0.3810330), wk = 0.0044643 k( 172) = ( 0.3750000 -1.5311601 0.6497023), wk = 0.0044643 k( 173) = ( 0.3750000 -1.5311601 0.9183717), wk = 0.0044643 k( 174) = ( 0.3750000 -1.5311601 -0.6936443), wk = 0.0044643 k( 175) = ( 0.3750000 -1.5311601 -0.4249750), wk = 0.0044643 k( 176) = ( 0.3750000 -1.5311601 -0.1563056), wk = 0.0044643 k( 177) = ( 0.3750000 -1.2969331 -0.0000000), wk = 0.0044643 k( 178) = ( 0.3750000 -1.2969331 0.2686693), wk = 0.0044643 k( 179) = ( 0.3750000 -1.2969331 0.5373386), wk = 0.0044643 k( 180) = ( 0.3750000 -1.2969331 0.8060080), wk = 0.0044643 k( 181) = ( 0.3750000 -1.2969331 -0.8060080), wk = 0.0044643 k( 182) = ( 0.3750000 -1.2969331 -0.5373386), wk = 0.0044643 k( 183) = ( 0.3750000 -1.2969331 -0.2686693), wk = 0.0044643 k( 184) = ( 0.3750000 -1.0627061 -0.1123637), wk = 0.0044643 k( 185) = ( 0.3750000 -1.0627061 0.1563056), wk = 0.0044643 k( 186) = ( 0.3750000 -1.0627061 0.4249750), wk = 0.0044643 k( 187) = ( 0.3750000 -1.0627061 0.6936443), wk = 0.0044643 k( 188) = ( 0.3750000 -1.0627061 -0.9183717), wk = 0.0044643 k( 189) = ( 0.3750000 -1.0627061 -0.6497023), wk = 0.0044643 k( 190) = ( 0.3750000 -1.0627061 -0.3810330), wk = 0.0044643 k( 191) = ( 0.3750000 -0.8284791 -0.2247274), wk = 0.0044643 k( 192) = ( 0.3750000 -0.8284791 0.0439420), wk = 0.0044643 k( 193) = ( 0.3750000 -0.8284791 0.3126113), wk = 0.0044643 k( 194) = ( 0.3750000 -0.8284791 0.5812806), wk = 0.0044643 k( 195) = ( 0.3750000 -0.8284791 -1.0307353), wk = 0.0044643 k( 196) = ( 0.3750000 -0.8284791 -0.7620660), wk = 0.0044643 k( 197) = ( 0.3750000 -0.8284791 -0.4933967), wk = 0.0044643 k( 198) = ( -0.5000000 0.7923361 0.4494547), wk = 0.0022321 k( 199) = ( -0.5000000 0.7923361 0.7181241), wk = 0.0044643 k( 200) = ( -0.5000000 0.7923361 0.9867934), wk = 0.0044643 k( 201) = ( -0.5000000 0.7923361 1.2554627), wk = 0.0044643 k( 202) = ( -0.5000000 1.0265631 0.3370910), wk = 0.0044643 k( 203) = ( -0.5000000 1.0265631 0.6057604), wk = 0.0044643 k( 204) = ( -0.5000000 1.0265631 0.8744297), wk = 0.0044643 k( 205) = ( -0.5000000 1.0265631 1.1430990), wk = 0.0044643 k( 206) = ( -0.5000000 1.0265631 -0.4689169), wk = 0.0044643 k( 207) = ( -0.5000000 1.0265631 -0.2002476), wk = 0.0044643 k( 208) = ( -0.5000000 1.0265631 0.0684217), wk = 0.0044643 k( 209) = ( -0.5000000 1.2607901 0.2247274), wk = 0.0044643 k( 210) = ( -0.5000000 1.2607901 0.4933967), wk = 0.0044643 k( 211) = ( -0.5000000 1.2607901 0.7620660), wk = 0.0044643 k( 212) = ( -0.5000000 1.2607901 1.0307353), wk = 0.0044643 k( 213) = ( -0.5000000 1.2607901 -0.5812806), wk = 0.0044643 k( 214) = ( -0.5000000 1.2607901 -0.3126113), wk = 0.0044643 k( 215) = ( -0.5000000 1.2607901 -0.0439420), wk = 0.0044643 k( 216) = ( -0.5000000 1.4950171 0.1123637), wk = 0.0044643 k( 217) = ( -0.5000000 1.4950171 0.3810330), wk = 0.0044643 k( 218) = ( -0.5000000 1.4950171 0.6497023), wk = 0.0044643 k( 219) = ( -0.5000000 1.4950171 0.9183717), wk = 0.0044643 k( 220) = ( -0.5000000 1.4950171 -0.6936443), wk = 0.0044643 k( 221) = ( -0.5000000 1.4950171 -0.4249750), wk = 0.0044643 k( 222) = ( -0.5000000 1.4950171 -0.1563056), wk = 0.0044643 k( 223) = ( -0.5000000 -0.1445718 0.8989095), wk = 0.0022321 k( 224) = ( -0.5000000 -0.1445718 1.1675788), wk = 0.0044643 k( 225) = ( -0.5000000 -0.1445718 1.4362481), wk = 0.0044643 k( 226) = ( -0.5000000 -0.1445718 1.7049174), wk = 0.0044643 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0044643 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0044643 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0044643 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0044643 k( 9) = ( 0.0000000 0.1250000 -0.4285714), wk = 0.0044643 k( 10) = ( 0.0000000 0.1250000 -0.2857143), wk = 0.0044643 k( 11) = ( 0.0000000 0.1250000 -0.1428571), wk = 0.0044643 k( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0044643 k( 13) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0044643 k( 14) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0044643 k( 15) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0044643 k( 16) = ( 0.0000000 0.2500000 -0.4285714), wk = 0.0044643 k( 17) = ( 0.0000000 0.2500000 -0.2857143), wk = 0.0044643 k( 18) = ( 0.0000000 0.2500000 -0.1428571), wk = 0.0044643 k( 19) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0044643 k( 20) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0044643 k( 21) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0044643 k( 22) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0044643 k( 23) = ( 0.0000000 0.3750000 -0.4285714), wk = 0.0044643 k( 24) = ( 0.0000000 0.3750000 -0.2857143), wk = 0.0044643 k( 25) = ( 0.0000000 0.3750000 -0.1428571), wk = 0.0044643 k( 26) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0022321 k( 27) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0044643 k( 28) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0044643 k( 29) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0044643 k( 30) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0044643 k( 31) = ( 0.1250000 0.0000000 0.1428571), wk = 0.0044643 k( 32) = ( 0.1250000 0.0000000 0.2857143), wk = 0.0044643 k( 33) = ( 0.1250000 0.0000000 0.4285714), wk = 0.0044643 k( 34) = ( 0.1250000 0.0000000 -0.4285714), wk = 0.0044643 k( 35) = ( 0.1250000 0.0000000 -0.2857143), wk = 0.0044643 k( 36) = ( 0.1250000 0.0000000 -0.1428571), wk = 0.0044643 k( 37) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0044643 k( 38) = ( 0.1250000 0.1250000 0.1428571), wk = 0.0044643 k( 39) = ( 0.1250000 0.1250000 0.2857143), wk = 0.0044643 k( 40) = ( 0.1250000 0.1250000 0.4285714), wk = 0.0044643 k( 41) = ( 0.1250000 0.1250000 -0.4285714), wk = 0.0044643 k( 42) = ( 0.1250000 0.1250000 -0.2857143), wk = 0.0044643 k( 43) = ( 0.1250000 0.1250000 -0.1428571), wk = 0.0044643 k( 44) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0044643 k( 45) = ( 0.1250000 0.2500000 0.1428571), wk = 0.0044643 k( 46) = ( 0.1250000 0.2500000 0.2857143), wk = 0.0044643 k( 47) = ( 0.1250000 0.2500000 0.4285714), wk = 0.0044643 k( 48) = ( 0.1250000 0.2500000 -0.4285714), wk = 0.0044643 k( 49) = ( 0.1250000 0.2500000 -0.2857143), wk = 0.0044643 k( 50) = ( 0.1250000 0.2500000 -0.1428571), wk = 0.0044643 k( 51) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0044643 k( 52) = ( 0.1250000 0.3750000 0.1428571), wk = 0.0044643 k( 53) = ( 0.1250000 0.3750000 0.2857143), wk = 0.0044643 k( 54) = ( 0.1250000 0.3750000 0.4285714), wk = 0.0044643 k( 55) = ( 0.1250000 0.3750000 -0.4285714), wk = 0.0044643 k( 56) = ( 0.1250000 0.3750000 -0.2857143), wk = 0.0044643 k( 57) = ( 0.1250000 0.3750000 -0.1428571), wk = 0.0044643 k( 58) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0044643 k( 59) = ( 0.1250000 -0.5000000 0.1428571), wk = 0.0044643 k( 60) = ( 0.1250000 -0.5000000 0.2857143), wk = 0.0044643 k( 61) = ( 0.1250000 -0.5000000 0.4285714), wk = 0.0044643 k( 62) = ( 0.1250000 -0.5000000 -0.4285714), wk = 0.0044643 k( 63) = ( 0.1250000 -0.5000000 -0.2857143), wk = 0.0044643 k( 64) = ( 0.1250000 -0.5000000 -0.1428571), wk = 0.0044643 k( 65) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0044643 k( 66) = ( 0.1250000 -0.3750000 0.1428571), wk = 0.0044643 k( 67) = ( 0.1250000 -0.3750000 0.2857143), wk = 0.0044643 k( 68) = ( 0.1250000 -0.3750000 0.4285714), wk = 0.0044643 k( 69) = ( 0.1250000 -0.3750000 -0.4285714), wk = 0.0044643 k( 70) = ( 0.1250000 -0.3750000 -0.2857143), wk = 0.0044643 k( 71) = ( 0.1250000 -0.3750000 -0.1428571), wk = 0.0044643 k( 72) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0044643 k( 73) = ( 0.1250000 -0.2500000 0.1428571), wk = 0.0044643 k( 74) = ( 0.1250000 -0.2500000 0.2857143), wk = 0.0044643 k( 75) = ( 0.1250000 -0.2500000 0.4285714), wk = 0.0044643 k( 76) = ( 0.1250000 -0.2500000 -0.4285714), wk = 0.0044643 k( 77) = ( 0.1250000 -0.2500000 -0.2857143), wk = 0.0044643 k( 78) = ( 0.1250000 -0.2500000 -0.1428571), wk = 0.0044643 k( 79) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0044643 k( 80) = ( 0.1250000 -0.1250000 0.1428571), wk = 0.0044643 k( 81) = ( 0.1250000 -0.1250000 0.2857143), wk = 0.0044643 k( 82) = ( 0.1250000 -0.1250000 0.4285714), wk = 0.0044643 k( 83) = ( 0.1250000 -0.1250000 -0.4285714), wk = 0.0044643 k( 84) = ( 0.1250000 -0.1250000 -0.2857143), wk = 0.0044643 k( 85) = ( 0.1250000 -0.1250000 -0.1428571), wk = 0.0044643 k( 86) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0044643 k( 87) = ( 0.2500000 0.0000000 0.1428571), wk = 0.0044643 k( 88) = ( 0.2500000 0.0000000 0.2857143), wk = 0.0044643 k( 89) = ( 0.2500000 0.0000000 0.4285714), wk = 0.0044643 k( 90) = ( 0.2500000 0.0000000 -0.4285714), wk = 0.0044643 k( 91) = ( 0.2500000 0.0000000 -0.2857143), wk = 0.0044643 k( 92) = ( 0.2500000 0.0000000 -0.1428571), wk = 0.0044643 k( 93) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0044643 k( 94) = ( 0.2500000 0.1250000 0.1428571), wk = 0.0044643 k( 95) = ( 0.2500000 0.1250000 0.2857143), wk = 0.0044643 k( 96) = ( 0.2500000 0.1250000 0.4285714), wk = 0.0044643 k( 97) = ( 0.2500000 0.1250000 -0.4285714), wk = 0.0044643 k( 98) = ( 0.2500000 0.1250000 -0.2857143), wk = 0.0044643 k( 99) = ( 0.2500000 0.1250000 -0.1428571), wk = 0.0044643 k( 100) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0044643 k( 101) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0044643 k( 102) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0044643 k( 103) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0044643 k( 104) = ( 0.2500000 0.2500000 -0.4285714), wk = 0.0044643 k( 105) = ( 0.2500000 0.2500000 -0.2857143), wk = 0.0044643 k( 106) = ( 0.2500000 0.2500000 -0.1428571), wk = 0.0044643 k( 107) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0044643 k( 108) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0044643 k( 109) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0044643 k( 110) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0044643 k( 111) = ( 0.2500000 0.3750000 -0.4285714), wk = 0.0044643 k( 112) = ( 0.2500000 0.3750000 -0.2857143), wk = 0.0044643 k( 113) = ( 0.2500000 0.3750000 -0.1428571), wk = 0.0044643 k( 114) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0044643 k( 115) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0044643 k( 116) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0044643 k( 117) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0044643 k( 118) = ( 0.2500000 -0.5000000 -0.4285714), wk = 0.0044643 k( 119) = ( 0.2500000 -0.5000000 -0.2857143), wk = 0.0044643 k( 120) = ( 0.2500000 -0.5000000 -0.1428571), wk = 0.0044643 k( 121) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0044643 k( 122) = ( 0.2500000 -0.3750000 0.1428571), wk = 0.0044643 k( 123) = ( 0.2500000 -0.3750000 0.2857143), wk = 0.0044643 k( 124) = ( 0.2500000 -0.3750000 0.4285714), wk = 0.0044643 k( 125) = ( 0.2500000 -0.3750000 -0.4285714), wk = 0.0044643 k( 126) = ( 0.2500000 -0.3750000 -0.2857143), wk = 0.0044643 k( 127) = ( 0.2500000 -0.3750000 -0.1428571), wk = 0.0044643 k( 128) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0044643 k( 129) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0044643 k( 130) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0044643 k( 131) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0044643 k( 132) = ( 0.2500000 -0.2500000 -0.4285714), wk = 0.0044643 k( 133) = ( 0.2500000 -0.2500000 -0.2857143), wk = 0.0044643 k( 134) = ( 0.2500000 -0.2500000 -0.1428571), wk = 0.0044643 k( 135) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0044643 k( 136) = ( 0.2500000 -0.1250000 0.1428571), wk = 0.0044643 k( 137) = ( 0.2500000 -0.1250000 0.2857143), wk = 0.0044643 k( 138) = ( 0.2500000 -0.1250000 0.4285714), wk = 0.0044643 k( 139) = ( 0.2500000 -0.1250000 -0.4285714), wk = 0.0044643 k( 140) = ( 0.2500000 -0.1250000 -0.2857143), wk = 0.0044643 k( 141) = ( 0.2500000 -0.1250000 -0.1428571), wk = 0.0044643 k( 142) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0044643 k( 143) = ( 0.3750000 0.0000000 0.1428571), wk = 0.0044643 k( 144) = ( 0.3750000 0.0000000 0.2857143), wk = 0.0044643 k( 145) = ( 0.3750000 0.0000000 0.4285714), wk = 0.0044643 k( 146) = ( 0.3750000 0.0000000 -0.4285714), wk = 0.0044643 k( 147) = ( 0.3750000 0.0000000 -0.2857143), wk = 0.0044643 k( 148) = ( 0.3750000 0.0000000 -0.1428571), wk = 0.0044643 k( 149) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0044643 k( 150) = ( 0.3750000 0.1250000 0.1428571), wk = 0.0044643 k( 151) = ( 0.3750000 0.1250000 0.2857143), wk = 0.0044643 k( 152) = ( 0.3750000 0.1250000 0.4285714), wk = 0.0044643 k( 153) = ( 0.3750000 0.1250000 -0.4285714), wk = 0.0044643 k( 154) = ( 0.3750000 0.1250000 -0.2857143), wk = 0.0044643 k( 155) = ( 0.3750000 0.1250000 -0.1428571), wk = 0.0044643 k( 156) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0044643 k( 157) = ( 0.3750000 0.2500000 0.1428571), wk = 0.0044643 k( 158) = ( 0.3750000 0.2500000 0.2857143), wk = 0.0044643 k( 159) = ( 0.3750000 0.2500000 0.4285714), wk = 0.0044643 k( 160) = ( 0.3750000 0.2500000 -0.4285714), wk = 0.0044643 k( 161) = ( 0.3750000 0.2500000 -0.2857143), wk = 0.0044643 k( 162) = ( 0.3750000 0.2500000 -0.1428571), wk = 0.0044643 k( 163) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0044643 k( 164) = ( 0.3750000 0.3750000 0.1428571), wk = 0.0044643 k( 165) = ( 0.3750000 0.3750000 0.2857143), wk = 0.0044643 k( 166) = ( 0.3750000 0.3750000 0.4285714), wk = 0.0044643 k( 167) = ( 0.3750000 0.3750000 -0.4285714), wk = 0.0044643 k( 168) = ( 0.3750000 0.3750000 -0.2857143), wk = 0.0044643 k( 169) = ( 0.3750000 0.3750000 -0.1428571), wk = 0.0044643 k( 170) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0044643 k( 171) = ( 0.3750000 -0.5000000 0.1428571), wk = 0.0044643 k( 172) = ( 0.3750000 -0.5000000 0.2857143), wk = 0.0044643 k( 173) = ( 0.3750000 -0.5000000 0.4285714), wk = 0.0044643 k( 174) = ( 0.3750000 -0.5000000 -0.4285714), wk = 0.0044643 k( 175) = ( 0.3750000 -0.5000000 -0.2857143), wk = 0.0044643 k( 176) = ( 0.3750000 -0.5000000 -0.1428571), wk = 0.0044643 k( 177) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0044643 k( 178) = ( 0.3750000 -0.3750000 0.1428571), wk = 0.0044643 k( 179) = ( 0.3750000 -0.3750000 0.2857143), wk = 0.0044643 k( 180) = ( 0.3750000 -0.3750000 0.4285714), wk = 0.0044643 k( 181) = ( 0.3750000 -0.3750000 -0.4285714), wk = 0.0044643 k( 182) = ( 0.3750000 -0.3750000 -0.2857143), wk = 0.0044643 k( 183) = ( 0.3750000 -0.3750000 -0.1428571), wk = 0.0044643 k( 184) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0044643 k( 185) = ( 0.3750000 -0.2500000 0.1428571), wk = 0.0044643 k( 186) = ( 0.3750000 -0.2500000 0.2857143), wk = 0.0044643 k( 187) = ( 0.3750000 -0.2500000 0.4285714), wk = 0.0044643 k( 188) = ( 0.3750000 -0.2500000 -0.4285714), wk = 0.0044643 k( 189) = ( 0.3750000 -0.2500000 -0.2857143), wk = 0.0044643 k( 190) = ( 0.3750000 -0.2500000 -0.1428571), wk = 0.0044643 k( 191) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0044643 k( 192) = ( 0.3750000 -0.1250000 0.1428571), wk = 0.0044643 k( 193) = ( 0.3750000 -0.1250000 0.2857143), wk = 0.0044643 k( 194) = ( 0.3750000 -0.1250000 0.4285714), wk = 0.0044643 k( 195) = ( 0.3750000 -0.1250000 -0.4285714), wk = 0.0044643 k( 196) = ( 0.3750000 -0.1250000 -0.2857143), wk = 0.0044643 k( 197) = ( 0.3750000 -0.1250000 -0.1428571), wk = 0.0044643 k( 198) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0022321 k( 199) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0044643 k( 200) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0044643 k( 201) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0044643 k( 202) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0044643 k( 203) = ( -0.5000000 0.1250000 0.1428571), wk = 0.0044643 k( 204) = ( -0.5000000 0.1250000 0.2857143), wk = 0.0044643 k( 205) = ( -0.5000000 0.1250000 0.4285714), wk = 0.0044643 k( 206) = ( -0.5000000 0.1250000 -0.4285714), wk = 0.0044643 k( 207) = ( -0.5000000 0.1250000 -0.2857143), wk = 0.0044643 k( 208) = ( -0.5000000 0.1250000 -0.1428571), wk = 0.0044643 k( 209) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0044643 k( 210) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0044643 k( 211) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0044643 k( 212) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0044643 k( 213) = ( -0.5000000 0.2500000 -0.4285714), wk = 0.0044643 k( 214) = ( -0.5000000 0.2500000 -0.2857143), wk = 0.0044643 k( 215) = ( -0.5000000 0.2500000 -0.1428571), wk = 0.0044643 k( 216) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0044643 k( 217) = ( -0.5000000 0.3750000 0.1428571), wk = 0.0044643 k( 218) = ( -0.5000000 0.3750000 0.2857143), wk = 0.0044643 k( 219) = ( -0.5000000 0.3750000 0.4285714), wk = 0.0044643 k( 220) = ( -0.5000000 0.3750000 -0.4285714), wk = 0.0044643 k( 221) = ( -0.5000000 0.3750000 -0.2857143), wk = 0.0044643 k( 222) = ( -0.5000000 0.3750000 -0.1428571), wk = 0.0044643 k( 223) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0022321 k( 224) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0044643 k( 225) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0044643 k( 226) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0044643 Dense grid: 111763 G-vectors FFT dimensions: ( 96, 96, 100) Smooth grid: 31393 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 180, 36) NL pseudopotentials 0.14 Mb ( 90, 102) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.02 Mb ( 2328) G-vector shells 0.02 Mb ( 2211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 180, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 27.99907, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 73.3 secs per-process dynamical memory: 68.0 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 143.9 secs total energy = -241.28942756 Ry Harris-Foulkes estimate = -241.71681894 Ry estimated scf accuracy < 0.90422199 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 3.5 total cpu time spent up to now is 216.1 secs total energy = -241.47753218 Ry Harris-Foulkes estimate = -241.92462658 Ry estimated scf accuracy < 2.11660136 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 3.0 total cpu time spent up to now is 280.5 secs total energy = -241.65217501 Ry Harris-Foulkes estimate = -241.65902816 Ry estimated scf accuracy < 0.06268102 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 347.0 secs total energy = -241.65437897 Ry Harris-Foulkes estimate = -241.65748953 Ry estimated scf accuracy < 0.01721339 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 3.4 total cpu time spent up to now is 415.0 secs total energy = -241.65771536 Ry Harris-Foulkes estimate = -241.65861331 Ry estimated scf accuracy < 0.00958174 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 1.1 total cpu time spent up to now is 471.4 secs total energy = -241.65713307 Ry Harris-Foulkes estimate = -241.65810244 Ry estimated scf accuracy < 0.00291795 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.0 total cpu time spent up to now is 539.7 secs total energy = -241.65791610 Ry Harris-Foulkes estimate = -241.65806528 Ry estimated scf accuracy < 0.00180614 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-06, avg # of iterations = 1.2 total cpu time spent up to now is 596.1 secs total energy = -241.65788132 Ry Harris-Foulkes estimate = -241.65795864 Ry estimated scf accuracy < 0.00065993 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 2.4 total cpu time spent up to now is 656.3 secs total energy = -241.65789879 Ry Harris-Foulkes estimate = -241.65791671 Ry estimated scf accuracy < 0.00009308 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 3.8 total cpu time spent up to now is 725.7 secs total energy = -241.65792616 Ry Harris-Foulkes estimate = -241.65792596 Ry estimated scf accuracy < 0.00001598 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 2.6 total cpu time spent up to now is 788.3 secs total energy = -241.65793158 Ry Harris-Foulkes estimate = -241.65792877 Ry estimated scf accuracy < 0.00000085 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 2.5 total cpu time spent up to now is 850.8 secs total energy = -241.65793324 Ry Harris-Foulkes estimate = -241.65793168 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 2.5 total cpu time spent up to now is 913.0 secs total energy = -241.65793405 Ry Harris-Foulkes estimate = -241.65793328 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.7 total cpu time spent up to now is 974.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3883 PWs) bands (ev): -65.5216 -65.5216 -37.5893 -37.5893 -36.5865 -36.5865 -36.5387 -36.5387 -8.0584 -8.0584 -7.3017 -7.3017 0.4779 0.4779 2.6236 2.6236 3.1001 3.1001 3.3052 3.3052 4.4877 4.4877 4.5222 4.5222 5.5551 5.5551 5.7744 5.7744 5.8748 5.8748 6.5712 6.5712 7.3698 7.3698 8.8722 8.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2687 ( 3910 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5866 -36.5866 -36.5389 -36.5389 -7.9723 -7.9723 -7.2752 -7.2752 0.6012 0.6012 2.3528 2.3528 2.8804 2.8804 3.0718 3.0718 3.9482 3.9482 4.3301 4.3301 5.5650 5.5650 5.8746 5.8746 6.0841 6.0841 6.4508 6.4508 7.3011 7.3011 9.4788 9.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3567 0.3567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5373 ( 3924 PWs) bands (ev): -65.5216 -65.5216 -37.5897 -37.5897 -36.5868 -36.5868 -36.5393 -36.5393 -7.7520 -7.7520 -7.2306 -7.2306 0.8588 0.8588 1.7300 1.7300 2.1941 2.1941 2.8662 2.8662 3.3639 3.3639 3.9242 3.9242 5.5298 5.5298 6.0054 6.0054 6.2071 6.2071 6.5285 6.5285 7.2255 7.2255 10.1832 10.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8060 ( 3937 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5870 -36.5870 -36.5396 -36.5396 -7.5163 -7.5163 -7.2405 -7.2405 0.8452 0.8452 1.2916 1.2916 2.0143 2.0143 2.7899 2.7899 2.9108 2.9108 3.6298 3.6298 5.4996 5.4996 6.0596 6.0596 6.1766 6.1766 6.6788 6.6788 7.2055 7.2055 10.0624 10.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7708 0.7708 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2342-0.1124 ( 3900 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5865 -36.5865 -36.5393 -36.5393 -7.9632 -7.9632 -7.2683 -7.2683 0.6297 0.6297 2.4426 2.4426 2.8812 2.8812 3.0550 3.0550 3.9169 3.9169 4.2938 4.2938 5.7526 5.7526 5.8231 5.8231 6.0082 6.0082 6.4903 6.4903 7.1386 7.1386 9.5637 9.5637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2342 0.1563 ( 3908 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5865 -36.5865 -36.5393 -36.5393 -7.9521 -7.9521 -7.2659 -7.2659 0.6390 0.6390 2.4356 2.4356 2.8406 2.8406 3.0187 3.0187 3.8738 3.8738 4.2719 4.2719 5.7532 5.7532 5.8160 5.8160 6.0137 6.0137 6.5125 6.5125 7.1603 7.1603 9.5707 9.5707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2342 0.4250 ( 3926 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5867 -36.5867 -36.5396 -36.5396 -7.7890 -7.7890 -7.2237 -7.2237 0.8321 0.8321 2.0073 2.0073 2.3742 2.3742 2.7767 2.7767 3.3377 3.3377 3.8978 3.8978 5.7547 5.7547 5.9226 5.9226 6.1819 6.1819 6.4665 6.4665 7.0928 7.0928 10.3396 10.3398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2342 0.6936 ( 3930 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5399 -36.5399 -7.5533 -7.5533 -7.2031 -7.2031 0.9264 0.9264 1.4802 1.4802 2.0460 2.0460 2.6921 2.6921 2.8657 2.8657 3.4050 3.4050 5.7423 5.7423 6.0473 6.0473 6.1630 6.1630 6.5891 6.5891 7.0258 7.0258 10.3880 10.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8924 0.8924 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2342-0.9184 ( 3930 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5870 -36.5870 -36.5401 -36.5401 -7.4205 -7.4205 -7.2292 -7.2292 0.8951 0.8951 1.2538 1.2538 2.1111 2.1111 2.6131 2.6131 2.7383 2.7383 3.1388 3.1388 5.7502 5.7502 6.0770 6.0770 6.1430 6.1430 6.6899 6.6899 6.9627 6.9627 10.3817 10.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4826 0.4826 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2342-0.6497 ( 3928 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5869 -36.5869 -36.5399 -36.5399 -7.5829 -7.5829 -7.2015 -7.2015 1.0233 1.0233 1.4860 1.4860 2.0021 2.0021 2.6464 2.6464 2.9336 2.9336 3.4596 3.4596 5.7670 5.7670 6.0379 6.0379 6.1590 6.1590 6.5915 6.5915 7.0453 7.0453 10.5218 10.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9430 0.9430 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2342-0.3810 ( 3926 PWs) bands (ev): -65.5216 -65.5216 -37.5897 -37.5897 -36.5867 -36.5867 -36.5396 -36.5396 -7.8171 -7.8171 -7.2279 -7.2279 0.8374 0.8374 2.0484 2.0484 2.4320 2.4320 2.7911 2.7911 3.4072 3.4072 3.9394 3.9394 5.7819 5.7819 5.9124 5.9124 6.1573 6.1573 6.4897 6.4897 7.0515 7.0515 10.3077 10.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685-0.2247 ( 3925 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5405 -36.5405 -7.7122 -7.7122 -7.1890 -7.1890 1.0048 1.0048 1.8258 1.8258 2.1159 2.1159 2.8683 2.8683 3.2904 3.2904 3.8164 3.8164 5.7067 5.7067 6.0473 6.0473 6.1352 6.1352 6.4774 6.4774 7.0224 7.0224 9.8147 9.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8921 0.8921 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 0.0439 ( 3912 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5865 -36.5865 -36.5404 -36.5404 -7.7648 -7.7648 -7.2030 -7.2030 0.9150 0.9150 1.9398 1.9398 2.2463 2.2463 3.0170 3.0170 3.4120 3.4120 3.9199 3.9199 5.7851 5.7851 5.9889 5.9889 6.0916 6.0916 6.4150 6.4150 7.1586 7.1586 10.0553 10.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.2424 0.2424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 0.3126 ( 3910 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5405 -36.5405 -7.6801 -7.6801 -7.1784 -7.1784 0.9643 0.9643 1.6249 1.6249 2.2344 2.2344 2.8057 2.8057 3.2759 3.2759 3.7906 3.7906 5.7020 5.7020 6.0127 6.0127 6.1072 6.1072 6.5740 6.5740 7.1698 7.1698 9.6721 9.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0921 0.0921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 0.5813 ( 3921 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5868 -36.5868 -36.5408 -36.5408 -7.5016 -7.5016 -7.1454 -7.1454 1.0347 1.0347 1.2913 1.2913 2.1393 2.1393 2.4939 2.4939 2.8146 2.8146 3.4141 3.4141 5.8736 5.8736 6.0071 6.0071 6.0996 6.0996 6.5760 6.5760 7.0804 7.0804 9.9975 9.9975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.1503 0.1503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685-1.0307 ( 3945 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5411 -36.5411 -7.3319 -7.3319 -7.1585 -7.1585 1.0483 1.0483 1.2216 1.2216 1.8662 1.8662 2.2986 2.2986 2.7223 2.7223 2.9682 2.9682 5.9408 5.9408 6.0490 6.0490 6.1273 6.1273 6.6382 6.6382 6.8819 6.8819 10.1531 10.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8796 0.8796 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685-0.7621 ( 3936 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5410 -36.5410 -7.3585 -7.3585 -7.1586 -7.1586 1.1232 1.1232 1.3215 1.3215 1.8991 1.8991 2.2083 2.2083 2.5482 2.5482 3.1136 3.1136 5.9367 5.9367 6.0693 6.0693 6.1320 6.1320 6.5556 6.5556 6.9663 6.9663 10.2601 10.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6214 0.6214 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685-0.4934 ( 3925 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5408 -36.5408 -7.5465 -7.5465 -7.1571 -7.1571 1.1635 1.1635 1.4927 1.4927 2.0162 2.0162 2.4062 2.4062 2.8662 2.8662 3.4916 3.4916 5.8164 5.8164 6.0698 6.0698 6.1290 6.1290 6.5413 6.5413 6.9956 6.9956 10.1628 10.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6134 0.6134 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7027-0.3371 ( 3913 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.4108 -7.4108 -7.1259 -7.1259 0.8543 0.8543 1.3237 1.3237 1.9421 1.9421 2.6920 2.6920 2.9419 2.9419 3.3882 3.3882 5.6217 5.6217 6.0539 6.0539 6.1615 6.1615 6.5957 6.5957 7.1266 7.1266 9.4968 9.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8362 0.8362 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7027-0.0684 ( 3922 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4883 -7.4883 -7.1282 -7.1282 0.9971 0.9971 1.3219 1.3219 1.9247 1.9247 2.8593 2.8593 3.0426 3.0426 3.4215 3.4215 5.7313 5.7313 6.0860 6.0860 6.1731 6.1731 6.3448 6.3448 7.2950 7.2950 9.8166 9.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3242 0.3242 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7027 0.2002 ( 3915 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4777 -7.4777 -7.1159 -7.1159 0.8751 0.8751 1.1525 1.1525 2.1179 2.1179 2.8802 2.8802 3.1072 3.1072 3.4751 3.4751 5.6500 5.6500 6.0290 6.0290 6.1275 6.1275 6.5674 6.5674 7.4313 7.4313 9.1522 9.1523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7027 0.4689 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5867 -36.5867 -36.5418 -36.5418 -7.3911 -7.3911 -7.0930 -7.0930 0.6280 0.6280 1.0697 1.0697 2.2280 2.2280 2.7296 2.7296 3.0636 3.0636 3.3897 3.3897 5.5875 5.5875 6.0400 6.0400 6.1123 6.1123 6.7218 6.7218 7.4215 7.4215 8.8194 8.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9339 0.9339 0.0652 0.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7027-1.1431 ( 3929 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5868 -36.5868 -36.5419 -36.5419 -7.2822 -7.2822 -7.0869 -7.0869 0.6235 0.6235 1.1481 1.1481 1.9454 1.9454 2.4490 2.4490 2.9233 2.9233 3.1311 3.1311 5.7545 5.7545 6.0641 6.0641 6.1129 6.1129 6.6161 6.6161 7.2423 7.2423 9.1368 9.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7064 0.7064 0.0626 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7027-0.8744 ( 3933 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2196 -7.2196 -7.1174 -7.1174 0.7890 0.7890 1.2296 1.2296 1.8149 1.8149 2.1550 2.1550 2.7906 2.7906 3.0428 3.0428 5.8322 5.8322 6.0836 6.0836 6.1544 6.1544 6.5353 6.5353 7.0998 7.0998 9.6522 9.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3647 0.3647 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7027-0.6058 ( 3922 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5419 -36.5419 -7.2877 -7.2877 -7.1249 -7.1249 0.7586 0.7586 1.2794 1.2794 2.0918 2.0918 2.3008 2.3008 2.6410 2.6410 3.2247 3.2247 5.7566 5.7566 6.0535 6.0535 6.1393 6.1393 6.5864 6.5864 7.1057 7.1057 9.8202 9.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8401 0.8401 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9369 0.4495 ( 3932 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2343 -7.2343 -7.1391 -7.1391 0.5215 0.5215 1.2018 1.2018 2.3400 2.3400 2.3444 2.3444 2.8770 2.8770 3.2303 3.2303 5.5799 5.5799 6.0334 6.0334 6.1077 6.1077 6.6540 6.6540 7.2391 7.2391 9.5191 9.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0888 0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9369 0.7181 ( 3925 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2594 -7.2594 -7.1133 -7.1133 0.6111 0.6111 1.2187 1.2187 2.0700 2.0700 2.4472 2.4472 2.9294 2.9294 3.1045 3.1045 5.7039 5.7039 6.0598 6.0598 6.1252 6.1252 6.5041 6.5041 7.2742 7.2742 9.7052 9.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7676 0.7676 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9369 0.9868 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2878 -7.2878 -7.0817 -7.0817 0.5888 0.5888 1.1600 1.1600 2.0094 2.0094 2.5182 2.5182 3.0250 3.0250 3.1287 3.1287 5.7169 5.7169 6.0573 6.0573 6.1299 6.1299 6.4905 6.4905 7.4041 7.4041 9.2462 9.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7983 0.7983 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9369 1.2555 ( 3935 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2980 -7.2980 -7.0671 -7.0671 0.3668 0.3668 1.0315 1.0315 2.2722 2.2722 2.6808 2.6808 3.1895 3.1895 3.2459 3.2459 5.5176 5.5176 6.0351 6.0351 6.1120 6.1120 6.7263 6.7263 7.5625 7.5625 8.5227 8.5228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9531 0.9531 0.0663 0.0663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1981-0.1124 ( 3900 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5865 -36.5865 -36.5393 -36.5393 -7.9632 -7.9632 -7.2683 -7.2683 0.6297 0.6297 2.4426 2.4426 2.8812 2.8812 3.0550 3.0550 3.9169 3.9169 4.2938 4.2938 5.7526 5.7526 5.8231 5.8231 6.0082 6.0082 6.4903 6.4903 7.1386 7.1386 9.5637 9.5637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1981 0.1563 ( 3908 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5865 -36.5865 -36.5393 -36.5393 -7.9521 -7.9521 -7.2659 -7.2659 0.6390 0.6390 2.4356 2.4356 2.8406 2.8406 3.0187 3.0187 3.8738 3.8738 4.2719 4.2719 5.7532 5.7532 5.8160 5.8160 6.0136 6.0136 6.5125 6.5125 7.1603 7.1603 9.5707 9.5707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1981 0.4250 ( 3926 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5867 -36.5867 -36.5396 -36.5396 -7.7890 -7.7890 -7.2237 -7.2237 0.8321 0.8321 2.0073 2.0073 2.3742 2.3742 2.7767 2.7767 3.3377 3.3377 3.8978 3.8978 5.7547 5.7547 5.9226 5.9226 6.1819 6.1819 6.4665 6.4665 7.0928 7.0928 10.3396 10.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1981 0.6936 ( 3930 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5399 -36.5399 -7.5533 -7.5533 -7.2031 -7.2031 0.9264 0.9264 1.4802 1.4802 2.0460 2.0460 2.6921 2.6921 2.8657 2.8657 3.4050 3.4050 5.7423 5.7423 6.0473 6.0473 6.1630 6.1630 6.5891 6.5891 7.0258 7.0258 10.3880 10.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8924 0.8924 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1981-0.9184 ( 3930 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5870 -36.5870 -36.5401 -36.5401 -7.4205 -7.4205 -7.2292 -7.2292 0.8951 0.8951 1.2538 1.2538 2.1111 2.1111 2.6131 2.6131 2.7383 2.7383 3.1388 3.1388 5.7502 5.7502 6.0770 6.0770 6.1430 6.1430 6.6899 6.6899 6.9627 6.9627 10.3818 10.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4826 0.4826 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1981-0.6497 ( 3928 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5869 -36.5869 -36.5399 -36.5399 -7.5829 -7.5829 -7.2015 -7.2015 1.0233 1.0233 1.4860 1.4860 2.0021 2.0021 2.6464 2.6464 2.9336 2.9336 3.4596 3.4596 5.7670 5.7670 6.0379 6.0379 6.1590 6.1590 6.5915 6.5915 7.0453 7.0453 10.5218 10.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9429 0.9429 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1981-0.3810 ( 3926 PWs) bands (ev): -65.5216 -65.5216 -37.5897 -37.5897 -36.5867 -36.5867 -36.5396 -36.5396 -7.8171 -7.8171 -7.2279 -7.2279 0.8374 0.8374 2.0484 2.0484 2.4320 2.4320 2.7911 2.7911 3.4072 3.4072 3.9394 3.9394 5.7819 5.7819 5.9124 5.9124 6.1573 6.1573 6.4897 6.4897 7.0515 7.0515 10.3077 10.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0361-0.2247 ( 3904 PWs) bands (ev): -65.5216 -65.5216 -37.5894 -37.5894 -36.5865 -36.5865 -36.5389 -36.5389 -7.9756 -7.9756 -7.3034 -7.3034 0.6553 0.6553 2.4011 2.4011 2.9030 2.9030 3.0861 3.0861 4.0014 4.0014 4.3297 4.3297 5.5892 5.5892 5.8535 5.8535 6.0765 6.0765 6.4376 6.4376 7.3068 7.3068 9.4979 9.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4918 0.4918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0361 0.0439 ( 3887 PWs) bands (ev): -65.5216 -65.5216 -37.5893 -37.5893 -36.5864 -36.5864 -36.5387 -36.5387 -8.0382 -8.0382 -7.3277 -7.3277 0.5646 0.5646 2.6326 2.6326 3.1077 3.1077 3.2338 3.2338 4.3454 4.3454 4.4663 4.4663 5.5671 5.5671 5.7770 5.7770 5.8760 5.8760 6.5995 6.5995 7.3820 7.3820 9.0632 9.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0361 0.3126 ( 3921 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5866 -36.5866 -36.5390 -36.5390 -7.9316 -7.9316 -7.2945 -7.2945 0.6846 0.6846 2.3103 2.3103 2.8023 2.8023 3.0309 3.0309 3.7908 3.7908 4.2442 4.2442 5.5355 5.5355 5.8943 5.8943 6.1179 6.1179 6.4348 6.4348 7.3276 7.3276 9.7066 9.7067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0361 0.5813 ( 3929 PWs) bands (ev): -65.5216 -65.5216 -37.5897 -37.5897 -36.5868 -36.5868 -36.5394 -36.5394 -7.7048 -7.7048 -7.2455 -7.2455 0.8072 0.8072 1.7223 1.7223 2.1663 2.1663 2.9086 2.9086 3.2769 3.2769 3.8717 3.8717 5.4845 5.4845 6.0174 6.0174 6.2390 6.2390 6.4803 6.4803 7.2629 7.2629 9.9127 9.9127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0361-1.0307 ( 3926 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5870 -36.5870 -36.5396 -36.5396 -7.4880 -7.4880 -7.2537 -7.2537 0.7204 0.7204 1.2541 1.2541 2.1630 2.1630 2.8350 2.8350 2.9017 2.9017 3.6023 3.6023 5.4743 5.4743 6.0627 6.0627 6.1769 6.1769 6.6842 6.6842 7.2396 7.2396 9.7351 9.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7272 0.7272 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0361-0.7621 ( 3946 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5870 -36.5870 -36.5396 -36.5396 -7.5320 -7.5320 -7.2437 -7.2437 0.8670 0.8670 1.2285 1.2285 2.0652 2.0652 2.7773 2.7773 3.0407 3.0407 3.6523 3.6523 5.5034 5.5034 6.0551 6.0551 6.1708 6.1708 6.7265 6.7265 7.2298 7.2298 9.8924 9.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8235 0.8235 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0361-0.4934 ( 3922 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5867 -36.5867 -36.5393 -36.5393 -7.7712 -7.7712 -7.2504 -7.2504 0.9037 0.9037 1.7284 1.7284 2.2797 2.2797 2.8449 2.8449 3.4627 3.4627 3.9702 3.9702 5.5547 5.5547 5.9902 5.9902 6.1739 6.1739 6.5753 6.5753 7.2357 7.2357 10.1896 10.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2704-0.3371 ( 3920 PWs) bands (ev): -65.5216 -65.5216 -37.5897 -37.5897 -36.5866 -36.5866 -36.5395 -36.5395 -7.8125 -7.8125 -7.2725 -7.2725 0.9276 0.9276 2.0510 2.0510 2.5039 2.5039 2.8158 2.8158 3.4393 3.4393 3.9395 3.9395 5.7905 5.7905 5.8977 5.8977 6.1578 6.1578 6.4782 6.4782 7.0119 7.0119 10.3475 10.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2704-0.0684 ( 3893 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5865 -36.5865 -36.5392 -36.5392 -7.9368 -7.9368 -7.3176 -7.3176 0.7718 0.7718 2.4389 2.4389 2.8670 2.8670 3.0808 3.0808 3.8423 3.8423 4.1778 4.1778 5.7556 5.7556 5.8312 5.8312 6.0065 6.0065 6.5104 6.5104 7.1132 7.1132 9.7199 9.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2704 0.2002 ( 3918 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5865 -36.5865 -36.5394 -36.5394 -7.9044 -7.9044 -7.3084 -7.3084 0.7887 0.7887 2.3943 2.3943 2.7581 2.7581 3.0041 3.0041 3.7270 3.7270 4.1219 4.1219 5.7614 5.7614 5.8133 5.8133 6.0380 6.0380 6.5323 6.5323 7.1608 7.1608 9.8781 9.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9424 0.9424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2704 0.4689 ( 3931 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5867 -36.5867 -36.5397 -36.5397 -7.7314 -7.7314 -7.2547 -7.2547 0.8768 0.8768 1.8947 1.8947 2.3830 2.3830 2.7939 2.7939 3.2297 3.2297 3.8361 3.8361 5.7212 5.7212 5.9300 5.9300 6.2131 6.2131 6.4368 6.4368 7.1240 7.1240 10.2551 10.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2704-1.1431 ( 3933 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.5072 -7.5072 -7.2247 -7.2247 0.7894 0.7894 1.3792 1.3792 2.2223 2.2223 2.7463 2.7463 2.8394 2.8394 3.4151 3.4151 5.7021 5.7021 6.0474 6.0474 6.1559 6.1559 6.6139 6.6139 7.0625 7.0625 9.9573 9.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8915 0.8915 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2704-0.8744 ( 3928 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5870 -36.5870 -36.5401 -36.5401 -7.4148 -7.4148 -7.2382 -7.2382 0.7976 0.7976 1.1884 1.1884 2.2288 2.2288 2.6208 2.6208 2.8361 2.8361 3.2150 3.2150 5.7290 5.7290 6.0690 6.0690 6.1399 6.1399 6.7100 6.7100 7.0477 7.0477 10.0446 10.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6259 0.6259 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2704-0.6058 ( 3936 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5869 -36.5869 -36.5399 -36.5399 -7.5909 -7.5909 -7.2265 -7.2265 1.0428 1.0428 1.4339 1.4339 2.1221 2.1221 2.6368 2.6368 3.0191 3.0191 3.5389 3.5389 5.7723 5.7723 6.0150 6.0150 6.1484 6.1484 6.6251 6.6251 7.0689 7.0689 10.3954 10.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5046-0.4495 ( 3929 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5407 -36.5407 -7.5356 -7.5356 -7.2016 -7.2016 1.1658 1.1658 1.5241 1.5241 2.0519 2.0519 2.4886 2.4886 2.9096 2.9096 3.5359 3.5359 5.7682 5.7682 6.0725 6.0725 6.1469 6.1469 6.5645 6.5645 6.8774 6.8774 10.2174 10.2175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5654 0.5654 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5046-0.1808 ( 3919 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5865 -36.5865 -36.5405 -36.5405 -7.6835 -7.6835 -7.2457 -7.2457 1.1097 1.1097 1.8203 1.8203 2.1691 2.1691 2.9337 2.9337 3.2334 3.2334 3.7692 3.7692 5.6939 5.6939 6.0504 6.0504 6.1785 6.1785 6.4192 6.4192 6.9419 6.9419 9.9610 9.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8684 0.8684 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5046 0.0879 ( 3910 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5865 -36.5865 -36.5404 -36.5404 -7.7175 -7.7175 -7.2572 -7.2572 1.0499 1.0499 1.8251 1.8251 2.3285 2.3285 3.0352 3.0352 3.3544 3.3544 3.7997 3.7997 5.7567 5.7567 5.9706 5.9706 6.1114 6.1114 6.4912 6.4912 7.0583 7.0583 10.0702 10.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0691 0.0691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5046 0.3566 ( 3907 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5406 -36.5406 -7.6228 -7.6228 -7.2199 -7.2199 1.0298 1.0298 1.4782 1.4782 2.3507 2.3507 2.8253 2.8253 3.1929 3.1929 3.6907 3.6907 5.6931 5.6931 6.0056 6.0056 6.1213 6.1213 6.5745 6.5745 7.1328 7.1328 9.6916 9.6916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5046-1.2555 ( 3917 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5408 -36.5408 -7.4520 -7.4520 -7.1710 -7.1710 0.9643 0.9643 1.2061 1.2061 2.1669 2.1669 2.5384 2.5384 2.8360 2.8360 3.4270 3.4270 5.8760 5.8760 5.9786 5.9786 6.0939 6.0939 6.5794 6.5794 7.0832 7.0832 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.2122 0.2122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5046-0.9868 ( 3929 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5410 -36.5410 -7.3102 -7.3102 -7.1710 -7.1710 0.9328 0.9328 1.1864 1.1864 1.8936 1.8936 2.1952 2.1952 2.9007 2.9007 3.0939 3.0939 5.9232 5.9232 6.0298 6.0298 6.1169 6.1169 6.6314 6.6314 6.9678 6.9678 9.9423 9.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9678 0.9678 0.0474 0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5046-0.7181 ( 3929 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5410 -36.5410 -7.3569 -7.3569 -7.1777 -7.1777 1.0565 1.0565 1.3116 1.3116 1.9191 1.9191 2.1788 2.1788 2.7144 2.7144 3.2272 3.2272 5.9163 5.9163 6.0569 6.0569 6.1117 6.1117 6.5738 6.5738 6.9935 6.9935 10.2376 10.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8030 0.8030 0.0677 0.0677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1350 0.3371 ( 3933 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5419 -36.5419 -7.2774 -7.2774 -7.1509 -7.1509 0.7215 0.7215 1.2776 1.2776 2.1372 2.1372 2.2815 2.2815 2.7928 2.7928 3.2455 3.2455 5.7100 5.7100 6.0494 6.0494 6.1339 6.1339 6.5848 6.5848 7.0997 7.0997 9.7560 9.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8764 0.8764 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1350 0.6058 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.3851 -7.3851 -7.1699 -7.1699 0.8101 0.8101 1.3286 1.3286 2.1058 2.1058 2.6835 2.6835 2.9770 2.9770 3.3843 3.3843 5.5994 5.5994 6.0561 6.0561 6.1759 6.1759 6.5559 6.5559 7.0809 7.0809 9.5929 9.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8123 0.8123 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1350 0.8744 ( 3918 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4496 -7.4496 -7.1761 -7.1761 0.9471 0.9471 1.3016 1.3016 2.1110 2.1110 2.8162 2.8162 3.1056 3.1056 3.3827 3.3827 5.7214 5.7214 6.0590 6.0590 6.1585 6.1585 6.4113 6.4113 7.1672 7.1672 9.8047 9.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7783 0.7783 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1350 1.1431 ( 3911 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4328 -7.4328 -7.1558 -7.1558 0.7868 0.7868 1.1517 1.1517 2.2796 2.2796 2.8440 2.8440 3.1829 3.1829 3.4110 3.4110 5.5970 5.5970 6.0255 6.0255 6.1338 6.1338 6.6247 6.6247 7.3048 7.3048 9.0402 9.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9762 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1350-0.4689 ( 3911 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5867 -36.5867 -36.5418 -36.5418 -7.3537 -7.3537 -7.1165 -7.1165 0.5713 0.5713 1.0760 1.0760 2.2868 2.2868 2.6592 2.6592 3.1327 3.1327 3.3449 3.3449 5.5723 5.5723 6.0412 6.0412 6.1085 6.1085 6.6875 6.6875 7.3821 7.3821 8.7610 8.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9282 0.9282 0.0841 0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1350-0.2002 ( 3927 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5868 -36.5868 -36.5419 -36.5419 -7.2663 -7.2663 -7.0923 -7.0923 0.6282 0.6282 1.1513 1.1513 1.9105 1.9105 2.2970 2.2970 3.0122 3.0122 3.1760 3.1760 5.7576 5.7576 6.0586 6.0586 6.1110 6.1110 6.5633 6.5633 7.2971 7.2971 9.1555 9.1555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7824 0.7824 0.0713 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1350 0.0684 ( 3931 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2239 -7.2239 -7.1162 -7.1162 0.7803 0.7803 1.2476 1.2476 1.8050 1.8050 2.0420 2.0420 2.9166 2.9166 3.0805 3.0805 5.8314 5.8314 6.0730 6.0730 6.1392 6.1392 6.4939 6.4939 7.1765 7.1765 9.7547 9.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5563 0.5563 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9008 0.2247 ( 3916 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2809 -7.2809 -7.0898 -7.0898 0.5903 0.5903 1.2281 1.2281 2.0158 2.0158 2.4564 2.4564 2.9933 2.9933 3.1108 3.1108 5.6821 5.6821 6.0525 6.0525 6.1214 6.1214 6.5112 6.5112 7.3717 7.3717 9.4673 9.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8492 0.8492 0.0345 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9008 0.4934 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2448 -7.2448 -7.1274 -7.1274 0.4859 0.4859 1.1734 1.1734 2.3006 2.3006 2.4568 2.4568 2.9146 2.9146 3.2340 3.2340 5.5685 5.5685 6.0340 6.0340 6.1082 6.1082 6.6737 6.6737 7.2673 7.2673 9.2443 9.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.9566 0.0862 0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9008 0.7621 ( 3922 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2413 -7.2413 -7.1321 -7.1321 0.5802 0.5802 1.1666 1.1666 2.2040 2.2040 2.4391 2.4391 2.9225 2.9225 3.1298 3.1298 5.7002 5.7002 6.0615 6.0615 6.1252 6.1252 6.5382 6.5382 7.2232 7.2232 9.5672 9.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7441 0.7441 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9008 1.0307 ( 3919 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2645 -7.2645 -7.1066 -7.1066 0.5480 0.5480 1.1215 1.1215 2.1373 2.1373 2.5289 2.5289 3.0423 3.0423 3.1326 3.1326 5.6902 5.6902 6.0563 6.0563 6.1243 6.1243 6.5548 6.5548 7.3000 7.3000 9.1688 9.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8103 0.8103 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9008-0.5813 ( 3925 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2851 -7.2851 -7.0816 -7.0816 0.3643 0.3643 1.0454 1.0454 2.3122 2.3122 2.6704 2.6704 3.1452 3.1452 3.2517 3.2517 5.5120 5.5120 6.0352 6.0352 6.1106 6.1106 6.7451 6.7451 7.4700 7.4700 8.5928 8.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9527 0.9527 0.0730 0.0730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9008-0.3126 ( 3927 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.3020 -7.3020 -7.0636 -7.0636 0.4242 0.4242 1.0769 1.0769 2.1914 2.1914 2.6204 2.6204 3.1201 3.1201 3.2317 3.2317 5.5665 5.5665 6.0368 6.0368 6.1138 6.1138 6.6570 6.6570 7.5642 7.5642 8.6968 8.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.0586 0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9008-0.0439 ( 3929 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.3045 -7.3045 -7.0639 -7.0639 0.6425 0.6425 1.2207 1.2207 1.9128 1.9128 2.4350 2.4350 2.9523 2.9523 3.1663 3.1663 5.7492 5.7492 6.0637 6.0637 6.1446 6.1446 6.4091 6.4091 7.5050 7.5050 9.4417 9.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7121 0.7121 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6665 0.1124 ( 3918 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.5086 -7.5086 -7.0982 -7.0982 1.0195 1.0195 1.2841 1.2841 1.8605 1.8605 2.8583 2.8583 3.0271 3.0271 3.4663 3.4663 5.7270 5.7270 6.0793 6.0793 6.1588 6.1588 6.3709 6.3709 7.4152 7.4152 9.6441 9.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4409 0.4409 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6665 0.3810 ( 3916 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.4226 -7.4226 -7.0950 -7.0950 0.8238 0.8238 1.2360 1.2360 1.9576 1.9576 2.6917 2.6917 2.9701 2.9701 3.3984 3.3984 5.6257 5.6257 6.0473 6.0473 6.1417 6.1417 6.6554 6.6554 7.2344 7.2344 9.2599 9.2599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8925 0.8925 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6665 0.6497 ( 3930 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5868 -36.5868 -36.5419 -36.5419 -7.2945 -7.2945 -7.1022 -7.1022 0.7257 0.7257 1.2308 1.2308 2.0866 2.0866 2.3731 2.3731 2.6266 2.6266 3.1834 3.1834 5.7750 5.7750 6.0598 6.0598 6.1339 6.1339 6.6051 6.6051 7.1520 7.1520 9.6306 9.6308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7676 0.7676 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6665 0.9184 ( 3928 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2185 -7.2185 -7.1169 -7.1169 0.7836 0.7836 1.2006 1.2006 1.8778 1.8778 2.2052 2.2052 2.7832 2.7832 2.9511 2.9511 5.8290 5.8290 6.0926 6.0926 6.1600 6.1600 6.5792 6.5792 7.0403 7.0403 9.6958 9.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2285 0.2285 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6665-0.6936 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5419 -36.5419 -7.2925 -7.2925 -7.0894 -7.0894 0.6639 0.6639 1.1770 1.1770 2.0156 2.0156 2.4709 2.4709 2.7601 2.7601 3.1318 3.1318 5.7685 5.7685 6.0652 6.0652 6.1217 6.1217 6.6286 6.6286 7.1929 7.1929 9.3594 9.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6893 0.6893 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6665-0.4250 ( 3923 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5867 -36.5867 -36.5417 -36.5417 -7.4157 -7.4157 -7.0842 -7.0842 0.7280 0.7280 1.1283 1.1283 2.1008 2.1008 2.7099 2.7099 3.0139 3.0139 3.4038 3.4038 5.6117 5.6117 6.0420 6.0420 6.1240 6.1240 6.7071 6.7071 7.3597 7.3597 9.0140 9.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9244 0.9244 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6665-0.1563 ( 3915 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.5049 -7.5049 -7.0942 -7.0942 0.9710 0.9710 1.2058 1.2058 1.9508 1.9508 2.8672 2.8672 3.0519 3.0519 3.4919 3.4919 5.6992 5.6992 6.0514 6.0514 6.1342 6.1342 6.4672 6.4672 7.4744 7.4744 9.3834 9.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8597 0.8597 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4323-0.0000 ( 3899 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5865 -36.5865 -36.5404 -36.5404 -7.7819 -7.7819 -7.1827 -7.1827 0.8656 0.8656 1.9784 1.9784 2.2225 2.2225 3.0059 3.0059 3.4327 3.4327 3.9634 3.9634 5.7954 5.7954 6.0023 6.0023 6.0863 6.0863 6.3785 6.3785 7.2018 7.2018 10.0741 10.0741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.3195 0.3195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4323 0.2687 ( 3919 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5405 -36.5405 -7.7117 -7.7117 -7.1653 -7.1653 0.9528 0.9528 1.7554 1.7554 2.1404 2.1404 2.8169 2.8169 3.3151 3.3151 3.8276 3.8276 5.7085 5.7085 6.0297 6.0297 6.1126 6.1126 6.5338 6.5338 7.1254 7.1254 9.7040 9.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9679 0.9679 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4323 0.5373 ( 3926 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5408 -36.5408 -7.5351 -7.5351 -7.1383 -7.1383 1.1124 1.1124 1.4005 1.4005 2.0832 2.0832 2.3836 2.3836 2.8586 2.8586 3.4351 3.4351 5.8532 5.8532 6.0461 6.0461 6.1104 6.1104 6.5505 6.5505 7.0691 7.0691 10.1132 10.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9003 0.9003 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4323 0.8060 ( 3927 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5410 -36.5410 -7.3496 -7.3496 -7.1528 -7.1528 1.1267 1.1267 1.2814 1.2814 1.8563 1.8563 2.3173 2.3173 2.5466 2.5466 2.9901 2.9901 5.9457 5.9457 6.0676 6.0676 6.1324 6.1324 6.5996 6.5996 6.8922 6.8922 10.3535 10.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6511 0.6511 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4323-0.8060 ( 3927 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5410 -36.5410 -7.3496 -7.3496 -7.1528 -7.1528 1.1267 1.1267 1.2814 1.2814 1.8563 1.8563 2.3173 2.3173 2.5466 2.5466 2.9901 2.9901 5.9457 5.9457 6.0676 6.0676 6.1324 6.1324 6.5996 6.5996 6.8922 6.8922 10.3535 10.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6510 0.6510 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4323-0.5373 ( 3926 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5408 -36.5408 -7.5351 -7.5351 -7.1383 -7.1383 1.1124 1.1124 1.4005 1.4005 2.0832 2.0832 2.3836 2.3836 2.8586 2.8586 3.4351 3.4351 5.8532 5.8532 6.0461 6.0461 6.1104 6.1104 6.5505 6.5505 7.0691 7.0691 10.1132 10.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9003 0.9003 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4323-0.2687 ( 3919 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5405 -36.5405 -7.7117 -7.7117 -7.1653 -7.1653 0.9528 0.9528 1.7554 1.7554 2.1404 2.1404 2.8169 2.8169 3.3151 3.3151 3.8276 3.8276 5.7085 5.7085 6.0297 6.0297 6.1126 6.1126 6.5338 6.5338 7.1254 7.1254 9.7040 9.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9679 0.9679 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.2247 ( 3925 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5405 -36.5405 -7.7122 -7.7122 -7.1890 -7.1890 1.0048 1.0048 1.8258 1.8258 2.1159 2.1159 2.8683 2.8683 3.2904 3.2904 3.8164 3.8164 5.7067 5.7067 6.0473 6.0473 6.1352 6.1352 6.4774 6.4774 7.0224 7.0224 9.8147 9.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8921 0.8921 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962 0.0439 ( 3912 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5865 -36.5865 -36.5404 -36.5404 -7.7648 -7.7648 -7.2030 -7.2030 0.9150 0.9150 1.9398 1.9398 2.2463 2.2463 3.0170 3.0170 3.4120 3.4120 3.9199 3.9199 5.7851 5.7851 5.9889 5.9889 6.0916 6.0916 6.4150 6.4150 7.1586 7.1586 10.0553 10.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.2424 0.2424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962 0.3126 ( 3910 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5405 -36.5405 -7.6801 -7.6801 -7.1784 -7.1784 0.9643 0.9643 1.6249 1.6249 2.2344 2.2344 2.8057 2.8057 3.2759 3.2759 3.7906 3.7906 5.7020 5.7020 6.0127 6.0127 6.1072 6.1072 6.5740 6.5740 7.1698 7.1698 9.6721 9.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0921 0.0921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962 0.5813 ( 3921 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5868 -36.5868 -36.5408 -36.5408 -7.5016 -7.5016 -7.1454 -7.1454 1.0347 1.0347 1.2913 1.2913 2.1393 2.1393 2.4939 2.4939 2.8146 2.8146 3.4141 3.4141 5.8736 5.8736 6.0071 6.0071 6.0996 6.0996 6.5760 6.5760 7.0804 7.0804 9.9976 9.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.1504 0.1504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-1.0307 ( 3945 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5411 -36.5411 -7.3319 -7.3319 -7.1585 -7.1585 1.0483 1.0483 1.2216 1.2216 1.8662 1.8662 2.2986 2.2986 2.7223 2.7223 2.9682 2.9682 5.9408 5.9408 6.0490 6.0490 6.1273 6.1273 6.6382 6.6382 6.8819 6.8819 10.1531 10.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8796 0.8796 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.7621 ( 3936 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5410 -36.5410 -7.3585 -7.3585 -7.1586 -7.1586 1.1232 1.1232 1.3215 1.3215 1.8991 1.8991 2.2083 2.2083 2.5482 2.5482 3.1136 3.1136 5.9367 5.9367 6.0693 6.0693 6.1320 6.1320 6.5556 6.5556 6.9663 6.9663 10.2600 10.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6214 0.6214 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.4934 ( 3925 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5408 -36.5408 -7.5465 -7.5465 -7.1571 -7.1571 1.1635 1.1635 1.4927 1.4927 2.0162 2.0162 2.4062 2.4062 2.8662 2.8662 3.4916 3.4916 5.8164 5.8164 6.0698 6.0698 6.1290 6.1290 6.5413 6.5413 6.9956 6.9956 10.1628 10.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6133 0.6133 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1619-0.3371 ( 3920 PWs) bands (ev): -65.5216 -65.5216 -37.5897 -37.5897 -36.5866 -36.5866 -36.5395 -36.5395 -7.8125 -7.8125 -7.2725 -7.2725 0.9276 0.9276 2.0510 2.0510 2.5039 2.5039 2.8158 2.8158 3.4393 3.4393 3.9395 3.9395 5.7905 5.7905 5.8977 5.8977 6.1578 6.1578 6.4782 6.4782 7.0119 7.0119 10.3475 10.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1619-0.0684 ( 3893 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5865 -36.5865 -36.5392 -36.5392 -7.9368 -7.9368 -7.3176 -7.3176 0.7718 0.7718 2.4389 2.4389 2.8670 2.8670 3.0808 3.0808 3.8423 3.8423 4.1778 4.1778 5.7556 5.7556 5.8312 5.8312 6.0065 6.0065 6.5104 6.5104 7.1132 7.1132 9.7199 9.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1619 0.2002 ( 3918 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5865 -36.5865 -36.5394 -36.5394 -7.9044 -7.9044 -7.3084 -7.3084 0.7887 0.7887 2.3943 2.3943 2.7581 2.7581 3.0041 3.0041 3.7270 3.7270 4.1219 4.1219 5.7614 5.7614 5.8133 5.8133 6.0380 6.0380 6.5323 6.5323 7.1608 7.1608 9.8781 9.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9424 0.9424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1619 0.4689 ( 3931 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5867 -36.5867 -36.5397 -36.5397 -7.7314 -7.7314 -7.2547 -7.2547 0.8768 0.8768 1.8947 1.8947 2.3830 2.3830 2.7939 2.7939 3.2297 3.2297 3.8361 3.8361 5.7212 5.7212 5.9300 5.9300 6.2131 6.2131 6.4368 6.4368 7.1240 7.1240 10.2551 10.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1619-1.1431 ( 3933 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.5072 -7.5072 -7.2247 -7.2247 0.7894 0.7894 1.3792 1.3792 2.2223 2.2223 2.7463 2.7463 2.8394 2.8394 3.4151 3.4151 5.7021 5.7021 6.0474 6.0474 6.1559 6.1559 6.6139 6.6139 7.0625 7.0625 9.9573 9.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8915 0.8915 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1619-0.8744 ( 3928 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5870 -36.5870 -36.5401 -36.5401 -7.4148 -7.4148 -7.2382 -7.2382 0.7976 0.7976 1.1884 1.1884 2.2288 2.2288 2.6208 2.6208 2.8361 2.8361 3.2150 3.2150 5.7290 5.7290 6.0690 6.0690 6.1399 6.1399 6.7100 6.7100 7.0477 7.0477 10.0445 10.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6259 0.6259 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1619-0.6058 ( 3936 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5869 -36.5869 -36.5399 -36.5399 -7.5909 -7.5909 -7.2265 -7.2265 1.0428 1.0428 1.4339 1.4339 2.1221 2.1221 2.6368 2.6368 3.0191 3.0191 3.5389 3.5389 5.7723 5.7723 6.0150 6.0150 6.1484 6.1484 6.6251 6.6251 7.0689 7.0689 10.3954 10.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0723-0.4495 ( 3930 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5867 -36.5867 -36.5392 -36.5392 -7.7617 -7.7617 -7.3055 -7.3055 0.9903 0.9903 1.6968 1.6968 2.4397 2.4397 2.8480 2.8480 3.5123 3.5123 3.9668 3.9668 5.5592 5.5592 5.9735 5.9735 6.1681 6.1681 6.5605 6.5605 7.2858 7.2858 10.1001 10.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0723-0.1808 ( 3906 PWs) bands (ev): -65.5216 -65.5216 -37.5894 -37.5894 -36.5865 -36.5865 -36.5389 -36.5389 -7.9440 -7.9440 -7.3742 -7.3742 0.8536 0.8536 2.4188 2.4188 2.8784 2.8784 3.0923 3.0923 3.9139 3.9139 4.2574 4.2574 5.6008 5.6008 5.8338 5.8338 6.0582 6.0582 6.4634 6.4634 7.3428 7.3428 9.8024 9.8024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7880 0.7880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0723 0.0879 ( 3899 PWs) bands (ev): -65.5216 -65.5216 -37.5893 -37.5893 -36.5864 -36.5864 -36.5388 -36.5388 -7.9826 -7.9826 -7.3960 -7.3960 0.8049 0.8049 2.6495 2.6495 3.0028 3.0028 3.1322 3.1322 4.0210 4.0210 4.3895 4.3895 5.5834 5.5834 5.7840 5.7840 5.8829 5.8829 6.6402 6.6402 7.4083 7.4083 9.4338 9.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0723 0.3566 ( 3931 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5866 -36.5866 -36.5390 -36.5390 -7.8604 -7.8604 -7.3491 -7.3491 0.8602 0.8602 2.2156 2.2156 2.6901 2.6901 3.0309 3.0309 3.5980 3.5980 4.1022 4.1022 5.5183 5.5183 5.9116 5.9116 6.1802 6.1802 6.3931 6.3931 7.3682 7.3682 9.9559 9.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0723-1.2555 ( 3943 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5869 -36.5869 -36.5394 -36.5394 -7.6376 -7.6376 -7.2836 -7.2836 0.7480 0.7480 1.5675 1.5675 2.3288 2.3288 2.9704 2.9704 3.2047 3.2047 3.8185 3.8185 5.4361 5.4361 6.0260 6.0260 6.2313 6.2313 6.5077 6.5077 7.3284 7.3284 9.5073 9.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0723-0.9868 ( 3935 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5870 -36.5870 -36.5397 -36.5397 -7.4536 -7.4536 -7.2764 -7.2764 0.5791 0.5791 1.1244 1.1244 2.4088 2.4088 2.8801 2.8801 3.0123 3.0123 3.5865 3.5865 5.4336 5.4336 6.0647 6.0647 6.1735 6.1735 6.7493 6.7493 7.3157 7.3157 9.2749 9.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6970 0.6970 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0723-0.7181 ( 3954 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5870 -36.5870 -36.5396 -36.5396 -7.5321 -7.5321 -7.2673 -7.2673 0.8083 0.8083 1.1391 1.1391 2.2886 2.2886 2.8009 2.8009 3.1811 3.1811 3.6669 3.6669 5.4875 5.4875 6.0497 6.0497 6.1632 6.1632 6.7907 6.7907 7.2999 7.2999 9.6118 9.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8742 0.8742 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3065-0.5618 ( 3938 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5868 -36.5868 -36.5398 -36.5398 -7.5794 -7.5794 -7.2755 -7.2755 1.0468 1.0468 1.3624 1.3624 2.3346 2.3346 2.6773 2.6773 3.0852 3.0852 3.5828 3.5828 5.7631 5.7631 5.9821 5.9821 6.1470 6.1470 6.6522 6.6522 7.0605 7.0605 10.2146 10.2146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3065-0.2931 ( 3914 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5866 -36.5866 -36.5395 -36.5395 -7.7811 -7.7811 -7.3474 -7.3474 1.1070 1.1070 1.9794 1.9794 2.6082 2.6082 2.8573 2.8573 3.4468 3.4468 3.8552 3.8552 5.7866 5.7866 5.8783 5.8783 6.1923 6.1923 6.4231 6.4231 7.0251 7.0251 10.4913 10.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3065-0.0245 ( 3905 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5864 -36.5864 -36.5392 -36.5392 -7.8818 -7.8818 -7.3974 -7.3974 1.0367 1.0367 2.3633 2.3633 2.8195 2.8195 3.1102 3.1102 3.6614 3.6614 4.0553 4.0553 5.7535 5.7535 5.8338 5.8338 5.9980 5.9980 6.5796 6.5796 7.1022 7.1022 9.8044 9.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3065 0.2442 ( 3918 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5865 -36.5865 -36.5394 -36.5394 -7.8312 -7.8312 -7.3769 -7.3769 1.0318 1.0318 2.2226 2.2226 2.7302 2.7302 3.0205 3.0205 3.5315 3.5315 3.9337 3.9337 5.7662 5.7662 5.8224 5.8224 6.0849 6.0849 6.5196 6.5196 7.1518 7.1518 10.2251 10.2251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3432 0.3432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3065-1.3678 ( 3925 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5867 -36.5867 -36.5397 -36.5397 -7.6559 -7.6559 -7.3042 -7.3042 0.9380 0.9380 1.6921 1.6921 2.4906 2.4906 2.8361 2.8361 3.1286 3.1286 3.7285 3.7285 5.7067 5.7067 5.9357 5.9357 6.2242 6.2242 6.4394 6.4394 7.1441 7.1441 10.0939 10.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3065-1.0992 ( 3932 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.4544 -7.4544 -7.2553 -7.2553 0.6780 0.6780 1.2310 1.2310 2.4035 2.4035 2.7231 2.7231 2.9289 2.9289 3.4611 3.4611 5.6629 5.6629 6.0425 6.0425 6.1452 6.1452 6.6713 6.6713 7.1288 7.1288 9.5486 9.5486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9217 0.9217 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3065-0.8305 ( 3938 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5870 -36.5870 -36.5401 -36.5401 -7.4043 -7.4043 -7.2562 -7.2562 0.6917 0.6917 1.1026 1.1026 2.3696 2.3696 2.6503 2.6503 2.9567 2.9567 3.3337 3.3337 5.6943 5.6943 6.0557 6.0557 6.1363 6.1363 6.7644 6.7644 7.1291 7.1291 9.6753 9.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3331 0.2247 ( 3933 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5410 -36.5410 -7.3499 -7.3499 -7.2049 -7.2049 0.9771 0.9771 1.2562 1.2562 1.9552 1.9552 2.2486 2.2486 2.9188 2.9188 3.3021 3.3021 5.8914 5.8914 6.0261 6.0261 6.0945 6.0945 6.6132 6.6132 6.9807 6.9807 10.1731 10.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9753 0.2051 0.2051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3331 0.4934 ( 3926 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5867 -36.5867 -36.5407 -36.5407 -7.5116 -7.5116 -7.2593 -7.2593 1.1525 1.1525 1.4706 1.4706 2.2079 2.2079 2.5663 2.5663 3.0157 3.0157 3.5375 3.5375 5.7209 5.7209 6.0574 6.0574 6.1688 6.1688 6.5396 6.5396 6.8570 6.8570 10.1055 10.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7972 0.7972 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3331 0.7621 ( 3912 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5865 -36.5865 -36.5404 -36.5404 -7.6387 -7.6387 -7.3164 -7.3164 1.2423 1.2423 1.7215 1.7215 2.3144 2.3144 2.9450 2.9450 3.2250 3.2250 3.6866 3.6866 5.6835 5.6835 6.0293 6.0293 6.2072 6.2072 6.4187 6.4187 6.9129 6.9129 10.0798 10.0798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9688 0.9688 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3331 1.0307 ( 3911 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5865 -36.5865 -36.5404 -36.5404 -7.6549 -7.6549 -7.3235 -7.3235 1.2299 1.2299 1.6756 1.6756 2.4400 2.4400 2.9927 2.9927 3.3112 3.3112 3.6591 3.6591 5.7206 5.7206 5.9737 5.9737 6.1425 6.1425 6.5408 6.5408 6.9593 6.9593 10.0890 10.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3331-0.5813 ( 3913 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5866 -36.5866 -36.5406 -36.5406 -7.5543 -7.5543 -7.2706 -7.2706 1.1163 1.1163 1.3734 1.3734 2.4240 2.4240 2.7659 2.7659 3.1715 3.1715 3.5567 3.5567 5.6866 5.6866 6.0141 6.0141 6.1516 6.1516 6.5303 6.5303 7.0527 7.0527 9.7242 9.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3331-0.3126 ( 3922 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5409 -36.5409 -7.3976 -7.3976 -7.2023 -7.2023 0.9233 0.9233 1.1726 1.1726 2.1648 2.1648 2.3971 2.3971 2.9861 2.9861 3.4149 3.4149 5.8698 5.8698 5.9740 5.9740 6.0903 6.0903 6.5797 6.5797 7.0688 7.0688 9.7537 9.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2593 0.2593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3331-0.0439 ( 3931 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5411 -36.5411 -7.2908 -7.2908 -7.1844 -7.1844 0.8427 0.8427 1.1836 1.1836 1.8398 1.8398 2.1697 2.1697 3.0206 3.0206 3.2347 3.2347 5.9006 5.9006 6.0234 6.0234 6.0985 6.0985 6.6412 6.6412 7.0307 7.0307 9.8982 9.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9796 0.9796 0.1614 0.1614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0988 0.1124 ( 3930 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2337 -7.2337 -7.1108 -7.1108 0.7375 0.7375 1.2284 1.2284 1.8437 1.8437 2.0204 2.0204 3.0133 3.0133 3.1173 3.1173 5.8157 5.8157 6.0633 6.0633 6.1228 6.1228 6.4815 6.4815 7.2551 7.2551 9.7118 9.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7183 0.7183 0.0313 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0988 0.3810 ( 3924 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5418 -36.5418 -7.2813 -7.2813 -7.1619 -7.1619 0.6406 0.6406 1.2168 1.2168 2.2440 2.2440 2.3438 2.3438 2.9741 2.9741 3.2674 3.2674 5.6467 5.6467 6.0469 6.0469 6.1230 6.1230 6.5973 6.5973 7.1674 7.1674 9.3252 9.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8948 0.8948 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0988 0.6497 ( 3920 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.3647 -7.3647 -7.2058 -7.2058 0.7549 0.7549 1.2731 1.2731 2.3134 2.3134 2.6757 2.6757 3.0729 3.0729 3.3840 3.3840 5.5719 5.5719 6.0493 6.0493 6.1712 6.1712 6.5653 6.5653 7.1013 7.1013 9.3431 9.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8769 0.8769 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0988 0.9184 ( 3921 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4106 -7.4106 -7.2208 -7.2208 0.9141 0.9141 1.2731 1.2731 2.3004 2.3004 2.7207 2.7207 3.1770 3.1770 3.3552 3.3552 5.7116 5.7116 6.0253 6.0253 6.1549 6.1549 6.4789 6.4789 7.0813 7.0813 9.7126 9.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9766 0.9766 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0988-0.6936 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5416 -36.5416 -7.3846 -7.3846 -7.1969 -7.1969 0.7423 0.7423 1.2004 1.2004 2.3764 2.3764 2.7440 2.7440 3.1807 3.1807 3.3718 3.3718 5.5661 5.5661 6.0360 6.0360 6.1509 6.1509 6.6114 6.6114 7.1779 7.1779 9.1013 9.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9501 0.9501 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0988-0.4250 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5418 -36.5418 -7.3121 -7.3121 -7.1448 -7.1448 0.5778 0.5778 1.1350 1.1350 2.2924 2.2924 2.5047 2.5047 3.1120 3.1120 3.2986 3.2986 5.5916 5.5916 6.0441 6.0441 6.1128 6.1128 6.6335 6.6335 7.2800 7.2800 8.9331 8.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9125 0.9125 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0988-0.1563 ( 3927 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5419 -36.5419 -7.2488 -7.2488 -7.1018 -7.1018 0.6749 0.6749 1.1842 1.1842 1.8865 1.8865 2.1230 2.1230 3.0303 3.0303 3.1766 3.1766 5.7847 5.7847 6.0573 6.0573 6.1138 6.1138 6.5081 6.5081 7.3061 7.3061 9.4162 9.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7991 0.7991 0.0587 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8646-0.0000 ( 3936 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.3105 -7.3105 -7.0576 -7.0576 0.6676 0.6676 1.2533 1.2533 1.8739 1.8739 2.3897 2.3897 2.9143 2.9143 3.1867 3.1867 5.7630 5.7630 6.0676 6.0676 6.1575 6.1575 6.3678 6.3678 7.5480 7.5480 9.5466 9.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6503 0.6503 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8646 0.2687 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2962 -7.2962 -7.0718 -7.0718 0.5135 0.5135 1.1621 1.1621 2.0824 2.0824 2.5263 2.5263 3.0433 3.0433 3.1756 3.1756 5.6316 5.6316 6.0430 6.0430 6.1168 6.1168 6.5704 6.5704 7.4840 7.4840 9.0587 9.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9193 0.9193 0.0477 0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8646 0.5373 ( 3925 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2657 -7.2657 -7.1038 -7.1038 0.4144 0.4144 1.1058 1.1058 2.3135 2.3135 2.5850 2.5850 3.0219 3.0219 3.2442 3.2442 5.5395 5.5395 6.0349 6.0349 6.1092 6.1092 6.7168 6.7168 7.3506 7.3506 8.8661 8.8662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9537 0.9537 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8646 0.8060 ( 3920 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2435 -7.2435 -7.1291 -7.1291 0.5465 0.5465 1.1253 1.1253 2.2547 2.2547 2.4446 2.4446 2.9980 2.9980 3.1407 3.1407 5.6878 5.6878 6.0593 6.0593 6.1238 6.1238 6.5689 6.5689 7.2330 7.2330 9.3060 9.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7740 0.7740 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8646-0.8060 ( 3920 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2435 -7.2435 -7.1291 -7.1291 0.5465 0.5465 1.1253 1.1253 2.2547 2.2547 2.4446 2.4446 2.9980 2.9980 3.1407 3.1407 5.6878 5.6878 6.0593 6.0593 6.1238 6.1238 6.5689 6.5689 7.2330 7.2330 9.3060 9.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7740 0.7740 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8646-0.5373 ( 3925 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2657 -7.2657 -7.1038 -7.1038 0.4144 0.4144 1.1058 1.1058 2.3135 2.3135 2.5850 2.5850 3.0219 3.0219 3.2442 3.2442 5.5395 5.5395 6.0349 6.0349 6.1092 6.1092 6.7168 6.7168 7.3506 7.3506 8.8662 8.8662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9537 0.9537 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8646-0.2687 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2962 -7.2962 -7.0718 -7.0718 0.5135 0.5135 1.1621 1.1621 2.0824 2.0824 2.5263 2.5263 3.0433 3.0433 3.1756 3.1756 5.6316 5.6316 6.0430 6.0430 6.1168 6.1168 6.5704 6.5704 7.4840 7.4840 9.0587 9.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9193 0.9193 0.0476 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6304-0.1124 ( 3918 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.5086 -7.5086 -7.0982 -7.0982 1.0195 1.0195 1.2841 1.2841 1.8605 1.8605 2.8583 2.8583 3.0271 3.0271 3.4663 3.4663 5.7270 5.7270 6.0793 6.0793 6.1588 6.1588 6.3709 6.3709 7.4152 7.4152 9.6441 9.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4409 0.4409 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6304 0.1563 ( 3915 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.5049 -7.5049 -7.0942 -7.0942 0.9710 0.9710 1.2058 1.2058 1.9508 1.9508 2.8672 2.8672 3.0519 3.0519 3.4919 3.4919 5.6992 5.6992 6.0514 6.0514 6.1342 6.1342 6.4672 6.4672 7.4744 7.4744 9.3834 9.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8597 0.8597 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6304 0.4250 ( 3923 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5867 -36.5867 -36.5417 -36.5417 -7.4157 -7.4157 -7.0842 -7.0842 0.7280 0.7280 1.1283 1.1283 2.1008 2.1008 2.7099 2.7099 3.0139 3.0139 3.4038 3.4038 5.6117 5.6117 6.0420 6.0420 6.1240 6.1240 6.7071 6.7071 7.3597 7.3597 9.0140 9.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9244 0.9244 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6304 0.6936 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5419 -36.5419 -7.2925 -7.2925 -7.0894 -7.0894 0.6639 0.6639 1.1770 1.1770 2.0156 2.0156 2.4709 2.4709 2.7601 2.7601 3.1318 3.1318 5.7685 5.7685 6.0652 6.0652 6.1217 6.1217 6.6286 6.6286 7.1929 7.1929 9.3594 9.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6894 0.6894 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6304-0.9184 ( 3928 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2185 -7.2185 -7.1169 -7.1169 0.7836 0.7836 1.2006 1.2006 1.8778 1.8778 2.2052 2.2052 2.7832 2.7832 2.9511 2.9511 5.8290 5.8290 6.0926 6.0926 6.1600 6.1600 6.5792 6.5792 7.0403 7.0403 9.6958 9.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2285 0.2285 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6304-0.6497 ( 3930 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5868 -36.5868 -36.5419 -36.5419 -7.2945 -7.2945 -7.1022 -7.1022 0.7257 0.7257 1.2308 1.2308 2.0866 2.0866 2.3731 2.3731 2.6266 2.6266 3.1834 3.1834 5.7750 5.7750 6.0598 6.0598 6.1339 6.1339 6.6051 6.6051 7.1520 7.1520 9.6306 9.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7675 0.7675 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6304-0.3810 ( 3916 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.4226 -7.4226 -7.0950 -7.0950 0.8238 0.8238 1.2360 1.2360 1.9576 1.9576 2.6917 2.6917 2.9701 2.9701 3.3984 3.3984 5.6257 5.6257 6.0473 6.0473 6.1417 6.1417 6.6554 6.6554 7.2344 7.2344 9.2599 9.2599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8925 0.8925 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5943-0.3371 ( 3913 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.4108 -7.4108 -7.1259 -7.1259 0.8543 0.8543 1.3237 1.3237 1.9421 1.9421 2.6920 2.6920 2.9419 2.9419 3.3882 3.3882 5.6217 5.6217 6.0539 6.0539 6.1615 6.1615 6.5957 6.5957 7.1265 7.1265 9.4968 9.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8362 0.8362 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5943-0.0684 ( 3922 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4883 -7.4883 -7.1282 -7.1282 0.9971 0.9971 1.3219 1.3219 1.9247 1.9247 2.8593 2.8593 3.0426 3.0426 3.4215 3.4215 5.7313 5.7313 6.0860 6.0860 6.1731 6.1731 6.3448 6.3448 7.2950 7.2950 9.8166 9.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3242 0.3242 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5943 0.2002 ( 3915 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4777 -7.4777 -7.1159 -7.1159 0.8751 0.8751 1.1525 1.1525 2.1179 2.1179 2.8802 2.8802 3.1072 3.1072 3.4751 3.4751 5.6500 5.6500 6.0290 6.0290 6.1275 6.1275 6.5674 6.5674 7.4313 7.4313 9.1522 9.1523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0223 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5943 0.4689 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5867 -36.5867 -36.5418 -36.5418 -7.3911 -7.3911 -7.0930 -7.0930 0.6280 0.6280 1.0697 1.0697 2.2280 2.2280 2.7296 2.7296 3.0636 3.0636 3.3897 3.3897 5.5875 5.5875 6.0400 6.0400 6.1123 6.1123 6.7218 6.7218 7.4215 7.4215 8.8194 8.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9339 0.9339 0.0652 0.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5943-1.1431 ( 3929 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5868 -36.5868 -36.5419 -36.5419 -7.2822 -7.2822 -7.0869 -7.0869 0.6235 0.6235 1.1481 1.1481 1.9454 1.9454 2.4490 2.4490 2.9233 2.9233 3.1311 3.1311 5.7545 5.7545 6.0641 6.0641 6.1129 6.1129 6.6161 6.6161 7.2423 7.2423 9.1368 9.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7065 0.7065 0.0626 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5943-0.8744 ( 3933 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2196 -7.2196 -7.1174 -7.1174 0.7890 0.7890 1.2296 1.2296 1.8149 1.8149 2.1550 2.1550 2.7906 2.7906 3.0428 3.0428 5.8322 5.8322 6.0836 6.0836 6.1544 6.1544 6.5353 6.5353 7.0998 7.0998 9.6522 9.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3648 0.3648 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5943-0.6058 ( 3922 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5419 -36.5419 -7.2876 -7.2876 -7.1249 -7.1249 0.7586 0.7586 1.2794 1.2794 2.0918 2.0918 2.3008 2.3008 2.6410 2.6410 3.2247 3.2247 5.7566 5.7566 6.0535 6.0535 6.1393 6.1393 6.5864 6.5864 7.1057 7.1057 9.8202 9.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8401 0.8401 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3600-0.4495 ( 3929 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5407 -36.5407 -7.5356 -7.5356 -7.2016 -7.2016 1.1658 1.1658 1.5241 1.5241 2.0519 2.0519 2.4886 2.4886 2.9096 2.9096 3.5359 3.5359 5.7681 5.7681 6.0725 6.0725 6.1469 6.1469 6.5645 6.5645 6.8774 6.8774 10.2174 10.2175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5654 0.5654 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3600-0.1808 ( 3919 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5865 -36.5865 -36.5405 -36.5405 -7.6835 -7.6835 -7.2457 -7.2457 1.1097 1.1097 1.8203 1.8203 2.1691 2.1691 2.9337 2.9337 3.2334 3.2334 3.7692 3.7692 5.6939 5.6939 6.0504 6.0504 6.1785 6.1785 6.4192 6.4192 6.9419 6.9419 9.9610 9.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8684 0.8684 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3600 0.0879 ( 3910 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5865 -36.5865 -36.5404 -36.5404 -7.7175 -7.7175 -7.2572 -7.2572 1.0499 1.0499 1.8251 1.8251 2.3285 2.3285 3.0352 3.0352 3.3544 3.3544 3.7997 3.7997 5.7567 5.7567 5.9706 5.9706 6.1114 6.1114 6.4912 6.4912 7.0583 7.0583 10.0702 10.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0691 0.0691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3600 0.3566 ( 3907 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5866 -36.5866 -36.5406 -36.5406 -7.6228 -7.6228 -7.2199 -7.2199 1.0298 1.0298 1.4782 1.4782 2.3507 2.3507 2.8253 2.8253 3.1929 3.1929 3.6907 3.6907 5.6931 5.6931 6.0056 6.0056 6.1212 6.1212 6.5745 6.5745 7.1328 7.1328 9.6916 9.6916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3600-1.2555 ( 3917 PWs) bands (ev): -65.5215 -65.5215 -37.5902 -37.5902 -36.5867 -36.5867 -36.5408 -36.5408 -7.4520 -7.4520 -7.1710 -7.1710 0.9643 0.9643 1.2061 1.2061 2.1669 2.1669 2.5384 2.5384 2.8360 2.8360 3.4270 3.4270 5.8760 5.8760 5.9786 5.9786 6.0939 6.0939 6.5794 6.5794 7.0832 7.0832 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.2124 0.2124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3600-0.9868 ( 3929 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5410 -36.5410 -7.3102 -7.3102 -7.1710 -7.1710 0.9328 0.9328 1.1864 1.1864 1.8936 1.8936 2.1952 2.1952 2.9007 2.9007 3.0939 3.0939 5.9232 5.9232 6.0298 6.0298 6.1169 6.1169 6.6314 6.6314 6.9678 6.9678 9.9423 9.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9678 0.9678 0.0474 0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3600-0.7181 ( 3929 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5410 -36.5410 -7.3569 -7.3569 -7.1777 -7.1777 1.0565 1.0565 1.3116 1.3116 1.9191 1.9191 2.1788 2.1788 2.7144 2.7144 3.2272 3.2272 5.9163 5.9163 6.0569 6.0569 6.1117 6.1117 6.5738 6.5738 6.9935 6.9935 10.2376 10.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8029 0.8029 0.0677 0.0677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1258-0.5618 ( 3938 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5868 -36.5868 -36.5398 -36.5398 -7.5794 -7.5794 -7.2755 -7.2755 1.0468 1.0468 1.3624 1.3624 2.3346 2.3346 2.6773 2.6773 3.0852 3.0852 3.5828 3.5828 5.7631 5.7631 5.9821 5.9821 6.1470 6.1470 6.6521 6.6521 7.0605 7.0605 10.2146 10.2146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1258-0.2931 ( 3914 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5866 -36.5866 -36.5395 -36.5395 -7.7811 -7.7811 -7.3474 -7.3474 1.1070 1.1070 1.9794 1.9794 2.6082 2.6082 2.8573 2.8573 3.4468 3.4468 3.8552 3.8552 5.7866 5.7866 5.8783 5.8783 6.1923 6.1923 6.4231 6.4231 7.0251 7.0251 10.4913 10.4914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1258-0.0245 ( 3905 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5864 -36.5864 -36.5392 -36.5392 -7.8818 -7.8818 -7.3974 -7.3974 1.0367 1.0367 2.3633 2.3633 2.8195 2.8195 3.1102 3.1102 3.6614 3.6614 4.0553 4.0553 5.7535 5.7535 5.8338 5.8338 5.9980 5.9980 6.5796 6.5796 7.1022 7.1022 9.8044 9.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1258 0.2442 ( 3918 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5865 -36.5865 -36.5394 -36.5394 -7.8312 -7.8312 -7.3769 -7.3769 1.0318 1.0318 2.2226 2.2226 2.7302 2.7302 3.0205 3.0205 3.5315 3.5315 3.9337 3.9337 5.7662 5.7662 5.8224 5.8224 6.0849 6.0849 6.5196 6.5196 7.1518 7.1518 10.2251 10.2251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3433 0.3433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1258-1.3678 ( 3925 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5867 -36.5867 -36.5397 -36.5397 -7.6559 -7.6559 -7.3042 -7.3042 0.9380 0.9380 1.6921 1.6921 2.4906 2.4906 2.8361 2.8361 3.1286 3.1286 3.7285 3.7285 5.7067 5.7067 5.9357 5.9357 6.2242 6.2242 6.4394 6.4394 7.1441 7.1441 10.0939 10.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1258-1.0992 ( 3932 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.4544 -7.4544 -7.2553 -7.2553 0.6780 0.6780 1.2310 1.2310 2.4035 2.4035 2.7231 2.7231 2.9289 2.9289 3.4611 3.4611 5.6629 5.6629 6.0425 6.0425 6.1452 6.1452 6.6713 6.6713 7.1288 7.1288 9.5485 9.5486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9216 0.9216 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1258-0.8305 ( 3938 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5870 -36.5870 -36.5401 -36.5401 -7.4043 -7.4043 -7.2562 -7.2562 0.6917 0.6917 1.1026 1.1026 2.3696 2.3696 2.6503 2.6503 2.9567 2.9567 3.3337 3.3337 5.6943 5.6943 6.0557 6.0557 6.1363 6.1363 6.7644 6.7644 7.1291 7.1291 9.6753 9.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1084-0.6742 ( 3956 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5870 -36.5870 -36.5396 -36.5396 -7.5213 -7.5213 -7.3068 -7.3068 0.7493 0.7493 1.1003 1.1003 2.5496 2.5496 2.8505 2.8505 3.2479 3.2479 3.6640 3.6640 5.4584 5.4584 6.0439 6.0439 6.1618 6.1618 6.8048 6.8048 7.3742 7.3742 9.3442 9.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9138 0.9138 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1084-0.4055 ( 3933 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5867 -36.5867 -36.5392 -36.5392 -7.7346 -7.7346 -7.3802 -7.3802 1.1304 1.1304 1.6325 1.6325 2.6820 2.6820 2.8600 2.8600 3.4773 3.4773 3.8985 3.8985 5.5502 5.5502 5.9570 5.9570 6.2020 6.2020 6.4851 6.4851 7.3472 7.3472 10.0948 10.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1084-0.1368 ( 3906 PWs) bands (ev): -65.5216 -65.5216 -37.5894 -37.5894 -36.5865 -36.5865 -36.5388 -36.5388 -7.8933 -7.8933 -7.4621 -7.4621 1.1460 1.1460 2.3360 2.3360 2.8205 2.8205 3.1342 3.1342 3.7488 3.7488 4.2150 4.2150 5.6030 5.6030 5.8177 5.8177 6.0062 6.0062 6.5445 6.5445 7.3894 7.3894 9.8989 9.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1084 0.1318 ( 3915 PWs) bands (ev): -65.5216 -65.5216 -37.5893 -37.5893 -36.5865 -36.5865 -36.5388 -36.5388 -7.9102 -7.9102 -7.4765 -7.4765 1.1262 1.1262 2.5341 2.5341 2.7779 2.7779 3.1555 3.1555 3.7786 3.7786 4.2979 4.2979 5.5938 5.5938 5.7936 5.7936 5.9052 5.9052 6.6501 6.6501 7.4275 7.4275 9.6643 9.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1084-1.4802 ( 3944 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5867 -36.5867 -36.5391 -36.5391 -7.7778 -7.7778 -7.4108 -7.4108 1.0572 1.0572 1.9604 1.9604 2.7297 2.7297 3.0381 3.0381 3.4271 3.4271 3.9487 3.9487 5.5210 5.5210 5.9269 5.9269 6.2542 6.2542 6.3535 6.3535 7.3959 7.3959 10.0622 10.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1084-1.2115 ( 3934 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5869 -36.5869 -36.5395 -36.5395 -7.5667 -7.5667 -7.3246 -7.3246 0.7115 0.7115 1.3440 1.3440 2.5620 2.5620 3.0233 3.0233 3.1555 3.1555 3.7401 3.7401 5.4140 5.4140 6.0326 6.0326 6.1991 6.1991 6.6090 6.6090 7.3877 7.3877 9.2244 9.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9605 0.9605 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1084-0.9429 ( 3938 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5870 -36.5870 -36.5397 -36.5397 -7.4218 -7.4218 -7.3003 -7.3003 0.4812 0.4812 0.9995 0.9995 2.6086 2.6086 2.9373 2.9373 3.1200 3.1200 3.5901 3.5901 5.3939 5.3939 6.0659 6.0659 6.1705 6.1705 6.8468 6.8468 7.3956 7.3956 8.9616 8.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6777 0.6777 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5312 0.1124 ( 3923 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.3959 -7.3959 -7.2768 -7.2768 0.6276 0.6276 1.0659 1.0659 2.4563 2.4563 2.6753 2.6753 3.0618 3.0618 3.4242 3.4242 5.6607 5.6607 6.0433 6.0433 6.1350 6.1350 6.8041 6.8041 7.1542 7.1542 9.4283 9.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9171 0.9171 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5312 0.3810 ( 3935 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5868 -36.5868 -36.5398 -36.5398 -7.5647 -7.5647 -7.3291 -7.3291 1.0463 1.0463 1.3563 1.3563 2.5146 2.5146 2.7524 2.7524 3.1366 3.1366 3.5633 3.5633 5.7438 5.7438 5.9549 5.9549 6.1647 6.1647 6.6014 6.6014 7.0818 7.0818 10.0639 10.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5312 0.6497 ( 3924 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5866 -36.5866 -36.5394 -36.5394 -7.7468 -7.7468 -7.4207 -7.4207 1.3043 1.3043 1.8748 1.8748 2.7235 2.7235 2.9143 2.9143 3.4417 3.4417 3.7465 3.7465 5.7789 5.7789 5.8574 5.8574 6.2031 6.2031 6.4079 6.4079 7.0796 7.0796 10.5121 10.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5312 0.9184 ( 3935 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5865 -36.5865 -36.5393 -36.5393 -7.8266 -7.8266 -7.4687 -7.4687 1.3191 1.3191 2.1795 2.1795 2.8124 2.8124 3.1288 3.1288 3.5125 3.5125 3.9922 3.9922 5.7515 5.7515 5.8298 5.8298 5.9901 5.9901 6.6418 6.6418 7.0988 7.0988 9.8904 9.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5312-0.6936 ( 3935 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5866 -36.5866 -36.5394 -36.5394 -7.7616 -7.7616 -7.4331 -7.4331 1.2733 1.2733 1.9687 1.9687 2.7576 2.7576 2.9948 2.9948 3.4257 3.4257 3.7776 3.7776 5.7713 5.7713 5.8383 5.8383 6.1475 6.1475 6.4682 6.4682 7.1282 7.1282 10.4250 10.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5312-0.4250 ( 3938 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5868 -36.5868 -36.5397 -36.5397 -7.5874 -7.5874 -7.3423 -7.3423 1.0009 1.0009 1.4842 1.4842 2.5721 2.5721 2.8187 2.8187 3.1332 3.1332 3.5971 3.5971 5.7195 5.7195 5.9418 5.9418 6.1984 6.1984 6.5050 6.5050 7.1290 7.1290 10.0086 10.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5312-0.1563 ( 3934 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.4106 -7.4106 -7.2790 -7.2790 0.6217 0.6217 1.1115 1.1115 2.4824 2.4824 2.6852 2.6852 3.0524 3.0524 3.4690 3.4690 5.6464 5.6464 6.0389 6.0389 6.1377 6.1377 6.7566 6.7566 7.1599 7.1599 9.3611 9.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9389 0.9389 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2969-0.0000 ( 3940 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5411 -36.5411 -7.2825 -7.2825 -7.1906 -7.1906 0.8098 0.8098 1.1900 1.1900 1.7921 1.7921 2.1838 2.1838 3.0618 3.0618 3.2923 3.2923 5.8899 5.8899 6.0241 6.0241 6.0880 6.0880 6.6525 6.6525 7.0450 7.0450 9.8539 9.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.2937 0.2937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2969 0.2687 ( 3924 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5409 -36.5409 -7.3577 -7.3577 -7.2193 -7.2193 0.9267 0.9267 1.1955 1.1955 2.0673 2.0673 2.3107 2.3107 3.0349 3.0349 3.3611 3.3611 5.8731 5.8731 5.9918 5.9918 6.0897 6.0897 6.6045 6.6045 7.0147 7.0147 9.9177 9.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.2684 0.2684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2969 0.5373 ( 3922 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5867 -36.5867 -36.5406 -36.5406 -7.5068 -7.5068 -7.2943 -7.2943 1.1530 1.1530 1.3830 1.3830 2.3843 2.3843 2.6363 2.6363 3.1424 3.1424 3.5048 3.5048 5.6923 5.6923 6.0342 6.0342 6.1775 6.1775 6.4984 6.4984 6.9497 6.9497 9.8658 9.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9558 0.9558 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2969 0.8060 ( 3910 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5865 -36.5865 -36.5404 -36.5404 -7.6159 -7.6159 -7.3566 -7.3566 1.3381 1.3381 1.6050 1.6050 2.4623 2.4623 2.9170 2.9170 3.2857 3.2857 3.6128 3.6128 5.6923 5.6923 5.9978 5.9978 6.1794 6.1794 6.5011 6.5011 6.9138 6.9138 10.1032 10.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2969-0.8060 ( 3910 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5865 -36.5865 -36.5404 -36.5404 -7.6159 -7.6159 -7.3566 -7.3566 1.3381 1.3381 1.6050 1.6050 2.4623 2.4623 2.9170 2.9170 3.2857 3.2857 3.6128 3.6128 5.6923 5.6923 5.9978 5.9978 6.1794 6.1794 6.5011 6.5011 6.9138 6.9138 10.1032 10.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2969-0.5373 ( 3922 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5867 -36.5867 -36.5406 -36.5406 -7.5068 -7.5068 -7.2943 -7.2943 1.1530 1.1530 1.3830 1.3830 2.3843 2.3843 2.6363 2.6363 3.1424 3.1424 3.5048 3.5048 5.6923 5.6923 6.0342 6.0342 6.1775 6.1775 6.4984 6.4984 6.9497 6.9497 9.8658 9.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9558 0.9558 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2969-0.2687 ( 3924 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5409 -36.5409 -7.3577 -7.3577 -7.2193 -7.2193 0.9267 0.9267 1.1955 1.1955 2.0673 2.0673 2.3107 2.3107 3.0349 3.0349 3.3611 3.3611 5.8731 5.8731 5.9919 5.9919 6.0897 6.0897 6.6044 6.6044 7.0147 7.0147 9.9177 9.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.2683 0.2683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0627-0.1124 ( 3930 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2337 -7.2337 -7.1108 -7.1108 0.7375 0.7375 1.2284 1.2284 1.8437 1.8437 2.0204 2.0204 3.0133 3.0133 3.1173 3.1173 5.8157 5.8157 6.0633 6.0633 6.1228 6.1228 6.4815 6.4815 7.2551 7.2551 9.7117 9.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7183 0.7183 0.0313 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0627 0.1563 ( 3927 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5419 -36.5419 -7.2488 -7.2488 -7.1018 -7.1018 0.6749 0.6749 1.1842 1.1842 1.8865 1.8865 2.1230 2.1230 3.0303 3.0303 3.1766 3.1766 5.7847 5.7847 6.0573 6.0573 6.1138 6.1138 6.5081 6.5081 7.3061 7.3061 9.4162 9.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7991 0.7991 0.0587 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0627 0.4250 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5418 -36.5418 -7.3121 -7.3121 -7.1448 -7.1448 0.5778 0.5778 1.1350 1.1350 2.2924 2.2924 2.5047 2.5047 3.1120 3.1120 3.2986 3.2986 5.5916 5.5916 6.0441 6.0441 6.1128 6.1128 6.6335 6.6335 7.2800 7.2800 8.9331 8.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9125 0.9125 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0627 0.6936 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5416 -36.5416 -7.3846 -7.3846 -7.1969 -7.1969 0.7423 0.7423 1.2004 1.2004 2.3764 2.3764 2.7440 2.7440 3.1807 3.1807 3.3718 3.3718 5.5661 5.5661 6.0360 6.0360 6.1509 6.1509 6.6114 6.6114 7.1779 7.1779 9.1014 9.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9501 0.9501 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0627-0.9184 ( 3921 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4106 -7.4106 -7.2208 -7.2208 0.9141 0.9141 1.2731 1.2731 2.3004 2.3004 2.7207 2.7207 3.1770 3.1770 3.3552 3.3552 5.7116 5.7116 6.0253 6.0253 6.1549 6.1549 6.4789 6.4789 7.0813 7.0813 9.7126 9.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9766 0.9766 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0627-0.6497 ( 3920 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.3647 -7.3647 -7.2058 -7.2058 0.7549 0.7549 1.2731 1.2731 2.3134 2.3134 2.6757 2.6757 3.0729 3.0729 3.3840 3.3840 5.5719 5.5719 6.0493 6.0493 6.1712 6.1712 6.5653 6.5653 7.1013 7.1013 9.3431 9.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8769 0.8769 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0627-0.3810 ( 3924 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5418 -36.5418 -7.2813 -7.2813 -7.1619 -7.1619 0.6406 0.6406 1.2168 1.2168 2.2440 2.2440 2.3438 2.3438 2.9741 2.9741 3.2674 3.2674 5.6466 5.6466 6.0469 6.0469 6.1230 6.1230 6.5973 6.5973 7.1674 7.1674 9.3252 9.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8948 0.8948 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8285-0.2247 ( 3916 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2809 -7.2809 -7.0898 -7.0898 0.5903 0.5903 1.2281 1.2281 2.0158 2.0158 2.4564 2.4564 2.9933 2.9933 3.1108 3.1108 5.6821 5.6821 6.0525 6.0525 6.1214 6.1214 6.5112 6.5112 7.3717 7.3717 9.4673 9.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8492 0.8492 0.0345 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8285 0.0439 ( 3929 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.3045 -7.3045 -7.0639 -7.0639 0.6425 0.6425 1.2207 1.2207 1.9128 1.9128 2.4350 2.4350 2.9523 2.9523 3.1663 3.1663 5.7492 5.7492 6.0637 6.0637 6.1446 6.1446 6.4091 6.4091 7.5050 7.5050 9.4417 9.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7121 0.7121 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8285 0.3126 ( 3927 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.3020 -7.3020 -7.0636 -7.0636 0.4242 0.4242 1.0769 1.0769 2.1914 2.1914 2.6204 2.6204 3.1201 3.1201 3.2317 3.2317 5.5665 5.5665 6.0368 6.0368 6.1138 6.1138 6.6570 6.6570 7.5642 7.5642 8.6968 8.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.0587 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8285 0.5813 ( 3925 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2851 -7.2851 -7.0816 -7.0816 0.3643 0.3643 1.0454 1.0454 2.3122 2.3122 2.6704 2.6704 3.1452 3.1452 3.2517 3.2517 5.5120 5.5120 6.0352 6.0352 6.1106 6.1106 6.7451 6.7451 7.4700 7.4700 8.5927 8.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9528 0.9528 0.0731 0.0731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8285-1.0307 ( 3919 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2645 -7.2645 -7.1066 -7.1066 0.5480 0.5480 1.1215 1.1215 2.1373 2.1373 2.5289 2.5289 3.0423 3.0423 3.1326 3.1326 5.6903 5.6903 6.0563 6.0563 6.1243 6.1243 6.5548 6.5548 7.3000 7.3000 9.1688 9.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8102 0.8102 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8285-0.7621 ( 3922 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2413 -7.2413 -7.1321 -7.1321 0.5802 0.5802 1.1666 1.1666 2.2040 2.2040 2.4391 2.4391 2.9225 2.9225 3.1298 3.1298 5.7002 5.7002 6.0615 6.0615 6.1252 6.1252 6.5382 6.5382 7.2232 7.2232 9.5672 9.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7441 0.7441 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8285-0.4934 ( 3921 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2448 -7.2448 -7.1274 -7.1274 0.4859 0.4859 1.1734 1.1734 2.3006 2.3006 2.4568 2.4568 2.9146 2.9146 3.2340 3.2340 5.5685 5.5685 6.0340 6.0340 6.1082 6.1082 6.6737 6.6737 7.2673 7.2673 9.2443 9.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.9566 0.0862 0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7923 0.4495 ( 3932 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2343 -7.2343 -7.1391 -7.1391 0.5215 0.5215 1.2018 1.2018 2.3400 2.3400 2.3444 2.3444 2.8770 2.8770 3.2303 3.2303 5.5799 5.5799 6.0334 6.0334 6.1077 6.1077 6.6540 6.6540 7.2391 7.2391 9.5191 9.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9583 0.9583 0.0888 0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7923 0.7181 ( 3925 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2594 -7.2594 -7.1133 -7.1133 0.6111 0.6111 1.2187 1.2187 2.0700 2.0700 2.4472 2.4472 2.9294 2.9294 3.1045 3.1045 5.7039 5.7039 6.0598 6.0598 6.1252 6.1252 6.5041 6.5041 7.2742 7.2742 9.7052 9.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7676 0.7676 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7923 0.9868 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2878 -7.2878 -7.0817 -7.0817 0.5888 0.5888 1.1600 1.1600 2.0094 2.0094 2.5182 2.5182 3.0250 3.0250 3.1287 3.1287 5.7169 5.7169 6.0573 6.0573 6.1299 6.1299 6.4905 6.4905 7.4041 7.4041 9.2462 9.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7983 0.7983 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7923 1.2555 ( 3935 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5867 -36.5867 -36.5422 -36.5422 -7.2980 -7.2980 -7.0671 -7.0671 0.3668 0.3668 1.0315 1.0315 2.2722 2.2722 2.6808 2.6808 3.1895 3.1895 3.2459 3.2459 5.5176 5.5176 6.0351 6.0351 6.1120 6.1120 6.7263 6.7263 7.5625 7.5625 8.5227 8.5228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9531 0.9531 0.0664 0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0266 0.3371 ( 3933 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5867 -36.5867 -36.5419 -36.5419 -7.2774 -7.2774 -7.1509 -7.1509 0.7215 0.7215 1.2776 1.2776 2.1372 2.1372 2.2815 2.2815 2.7928 2.7928 3.2455 3.2455 5.7100 5.7100 6.0494 6.0494 6.1339 6.1339 6.5848 6.5848 7.0997 7.0997 9.7560 9.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8764 0.8764 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0266 0.6058 ( 3917 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5866 -36.5866 -36.5417 -36.5417 -7.3851 -7.3851 -7.1699 -7.1699 0.8101 0.8101 1.3286 1.3286 2.1058 2.1058 2.6835 2.6835 2.9770 2.9770 3.3843 3.3843 5.5994 5.5994 6.0561 6.0561 6.1759 6.1759 6.5559 6.5559 7.0809 7.0809 9.5929 9.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8123 0.8123 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0266 0.8744 ( 3918 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4496 -7.4496 -7.1761 -7.1761 0.9471 0.9471 1.3016 1.3016 2.1110 2.1110 2.8162 2.8162 3.1056 3.1056 3.3827 3.3827 5.7214 5.7214 6.0590 6.0590 6.1585 6.1585 6.4113 6.4113 7.1672 7.1672 9.8048 9.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7784 0.7784 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0266 1.1431 ( 3911 PWs) bands (ev): -65.5214 -65.5214 -37.5904 -37.5904 -36.5866 -36.5866 -36.5416 -36.5416 -7.4328 -7.4328 -7.1558 -7.1558 0.7868 0.7868 1.1517 1.1517 2.2796 2.2796 2.8440 2.8440 3.1829 3.1829 3.4110 3.4110 5.5970 5.5970 6.0255 6.0255 6.1337 6.1337 6.6247 6.6247 7.3048 7.3048 9.0402 9.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9762 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0266-0.4689 ( 3911 PWs) bands (ev): -65.5214 -65.5214 -37.5905 -37.5905 -36.5867 -36.5867 -36.5418 -36.5418 -7.3537 -7.3537 -7.1165 -7.1165 0.5713 0.5713 1.0760 1.0760 2.2868 2.2868 2.6592 2.6592 3.1327 3.1327 3.3449 3.3449 5.5723 5.5723 6.0412 6.0412 6.1085 6.1085 6.6875 6.6875 7.3821 7.3821 8.7610 8.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9282 0.9282 0.0841 0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0266-0.2002 ( 3927 PWs) bands (ev): -65.5214 -65.5214 -37.5906 -37.5906 -36.5868 -36.5868 -36.5419 -36.5419 -7.2663 -7.2663 -7.0923 -7.0923 0.6282 0.6282 1.1513 1.1513 1.9105 1.9105 2.2970 2.2970 3.0122 3.0122 3.1760 3.1760 5.7576 5.7576 6.0586 6.0586 6.1110 6.1110 6.5633 6.5633 7.2971 7.2971 9.1555 9.1555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7825 0.7825 0.0713 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0266 0.0684 ( 3931 PWs) bands (ev): -65.5214 -65.5214 -37.5907 -37.5907 -36.5868 -36.5868 -36.5420 -36.5420 -7.2239 -7.2239 -7.1162 -7.1162 0.7803 0.7803 1.2476 1.2476 1.8050 1.8050 2.0420 2.0420 2.9166 2.9166 3.0805 3.0805 5.8314 5.8314 6.0730 6.0730 6.1392 6.1392 6.4939 6.4939 7.1765 7.1765 9.7547 9.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5563 0.5563 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2608 0.2247 ( 3933 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5410 -36.5410 -7.3499 -7.3499 -7.2049 -7.2049 0.9771 0.9771 1.2562 1.2562 1.9552 1.9552 2.2486 2.2486 2.9188 2.9188 3.3021 3.3021 5.8914 5.8914 6.0261 6.0261 6.0945 6.0945 6.6132 6.6132 6.9807 6.9807 10.1731 10.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9753 0.2050 0.2050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2608 0.4934 ( 3926 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5867 -36.5867 -36.5407 -36.5407 -7.5116 -7.5116 -7.2593 -7.2593 1.1525 1.1525 1.4706 1.4706 2.2079 2.2079 2.5663 2.5663 3.0157 3.0157 3.5375 3.5375 5.7209 5.7209 6.0574 6.0574 6.1688 6.1688 6.5396 6.5396 6.8570 6.8570 10.1055 10.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7972 0.7972 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2608 0.7621 ( 3912 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5865 -36.5865 -36.5404 -36.5404 -7.6387 -7.6387 -7.3164 -7.3164 1.2423 1.2423 1.7216 1.7216 2.3144 2.3144 2.9450 2.9450 3.2250 3.2250 3.6866 3.6866 5.6835 5.6835 6.0293 6.0293 6.2072 6.2072 6.4187 6.4187 6.9129 6.9129 10.0798 10.0798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9688 0.9688 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2608 1.0307 ( 3911 PWs) bands (ev): -65.5215 -65.5215 -37.5899 -37.5899 -36.5865 -36.5865 -36.5404 -36.5404 -7.6549 -7.6549 -7.3235 -7.3235 1.2299 1.2299 1.6756 1.6756 2.4400 2.4400 2.9927 2.9927 3.3112 3.3112 3.6591 3.6591 5.7206 5.7206 5.9737 5.9737 6.1425 6.1425 6.5408 6.5408 6.9593 6.9593 10.0890 10.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2608-0.5813 ( 3913 PWs) bands (ev): -65.5215 -65.5215 -37.5901 -37.5901 -36.5866 -36.5866 -36.5406 -36.5406 -7.5543 -7.5543 -7.2706 -7.2706 1.1163 1.1163 1.3734 1.3734 2.4240 2.4240 2.7659 2.7659 3.1715 3.1715 3.5567 3.5567 5.6866 5.6866 6.0141 6.0141 6.1516 6.1516 6.5303 6.5303 7.0527 7.0527 9.7242 9.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2608-0.3126 ( 3922 PWs) bands (ev): -65.5215 -65.5215 -37.5903 -37.5903 -36.5868 -36.5868 -36.5409 -36.5409 -7.3976 -7.3976 -7.2023 -7.2023 0.9233 0.9233 1.1726 1.1726 2.1648 2.1648 2.3971 2.3971 2.9861 2.9861 3.4149 3.4149 5.8698 5.8698 5.9740 5.9740 6.0903 6.0903 6.5797 6.5797 7.0688 7.0688 9.7537 9.7538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2594 0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2608-0.0439 ( 3931 PWs) bands (ev): -65.5215 -65.5215 -37.5904 -37.5904 -36.5869 -36.5869 -36.5411 -36.5411 -7.2908 -7.2908 -7.1844 -7.1844 0.8427 0.8427 1.1836 1.1836 1.8398 1.8398 2.1697 2.1697 3.0206 3.0206 3.2347 3.2347 5.9006 5.9006 6.0234 6.0234 6.0985 6.0985 6.6412 6.6412 7.0307 7.0307 9.8982 9.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9796 0.9796 0.1615 0.1615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4950 0.1124 ( 3923 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.3959 -7.3959 -7.2768 -7.2768 0.6276 0.6276 1.0659 1.0659 2.4563 2.4563 2.6753 2.6753 3.0618 3.0618 3.4242 3.4242 5.6607 5.6607 6.0433 6.0433 6.1350 6.1350 6.8041 6.8041 7.1542 7.1542 9.4283 9.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9172 0.9172 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4950 0.3810 ( 3935 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5868 -36.5868 -36.5398 -36.5398 -7.5647 -7.5647 -7.3291 -7.3291 1.0463 1.0463 1.3563 1.3563 2.5145 2.5145 2.7524 2.7524 3.1366 3.1366 3.5633 3.5633 5.7438 5.7438 5.9549 5.9549 6.1647 6.1647 6.6014 6.6014 7.0818 7.0818 10.0640 10.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4950 0.6497 ( 3924 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5866 -36.5866 -36.5394 -36.5394 -7.7468 -7.7468 -7.4207 -7.4207 1.3043 1.3043 1.8748 1.8748 2.7235 2.7235 2.9143 2.9143 3.4417 3.4417 3.7465 3.7465 5.7789 5.7789 5.8574 5.8574 6.2031 6.2031 6.4079 6.4079 7.0796 7.0796 10.5121 10.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4950 0.9184 ( 3935 PWs) bands (ev): -65.5216 -65.5216 -37.5895 -37.5895 -36.5865 -36.5865 -36.5393 -36.5393 -7.8266 -7.8266 -7.4687 -7.4687 1.3191 1.3191 2.1795 2.1795 2.8124 2.8124 3.1288 3.1288 3.5125 3.5125 3.9922 3.9922 5.7515 5.7515 5.8298 5.8298 5.9901 5.9901 6.6418 6.6418 7.0988 7.0988 9.8904 9.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4950-0.6936 ( 3935 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5866 -36.5866 -36.5394 -36.5394 -7.7616 -7.7616 -7.4331 -7.4331 1.2733 1.2733 1.9687 1.9687 2.7576 2.7576 2.9948 2.9948 3.4257 3.4257 3.7776 3.7776 5.7713 5.7713 5.8383 5.8383 6.1475 6.1475 6.4682 6.4682 7.1282 7.1282 10.4250 10.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4950-0.4250 ( 3938 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5868 -36.5868 -36.5397 -36.5397 -7.5874 -7.5874 -7.3423 -7.3423 1.0009 1.0009 1.4842 1.4842 2.5721 2.5721 2.8187 2.8187 3.1332 3.1332 3.5971 3.5971 5.7195 5.7195 5.9418 5.9418 6.1984 6.1984 6.5050 6.5050 7.1290 7.1290 10.0086 10.0086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4950-0.1563 ( 3934 PWs) bands (ev): -65.5215 -65.5215 -37.5900 -37.5900 -36.5869 -36.5869 -36.5400 -36.5400 -7.4106 -7.4106 -7.2790 -7.2790 0.6217 0.6217 1.1115 1.1115 2.4824 2.4824 2.6852 2.6852 3.0524 3.0524 3.4690 3.4690 5.6464 5.6464 6.0389 6.0389 6.1377 6.1377 6.7566 6.7566 7.1599 7.1599 9.3611 9.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9389 0.9389 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1446 0.8989 ( 3932 PWs) bands (ev): -65.5216 -65.5216 -37.5899 -37.5899 -36.5870 -36.5870 -36.5397 -36.5397 -7.4069 -7.4069 -7.3123 -7.3123 0.4473 0.4473 0.9503 0.9503 2.6786 2.6786 2.9587 2.9587 3.1760 3.1760 3.5916 3.5916 5.3771 5.3771 6.0664 6.0664 6.1693 6.1693 6.8982 6.8982 7.4314 7.4314 8.8706 8.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6701 0.6701 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1446 1.1676 ( 3945 PWs) bands (ev): -65.5216 -65.5216 -37.5898 -37.5898 -36.5869 -36.5869 -36.5395 -36.5395 -7.5222 -7.5222 -7.3375 -7.3375 0.7135 0.7135 1.1697 1.1697 2.6688 2.6688 2.9427 2.9427 3.2252 3.2252 3.6670 3.6670 5.4275 5.4275 6.0383 6.0383 6.1733 6.1733 6.7297 6.7297 7.4080 7.4080 9.1721 9.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9412 0.9412 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1446 1.4362 ( 3946 PWs) bands (ev): -65.5216 -65.5216 -37.5896 -37.5896 -36.5867 -36.5867 -36.5391 -36.5391 -7.7258 -7.7258 -7.4313 -7.4313 1.1876 1.1876 1.6955 1.6955 2.8223 2.8223 2.9339 2.9339 3.3901 3.3901 3.8665 3.8665 5.5350 5.5350 5.9415 5.9415 6.2550 6.2550 6.3921 6.3921 7.3898 7.3898 10.0779 10.0779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1446 1.7049 ( 3925 PWs) bands (ev): -65.5216 -65.5216 -37.5894 -37.5894 -36.5865 -36.5865 -36.5388 -36.5388 -7.8673 -7.8673 -7.5128 -7.5128 1.3239 1.3239 2.2795 2.2795 2.7847 2.7847 3.1634 3.1634 3.6827 3.6827 4.2305 4.2305 5.6000 5.6000 5.8047 5.8047 5.9482 5.9482 6.6176 6.6176 7.4223 7.4223 9.8260 9.8260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0761 ev ! total energy = -241.65793496 Ry Harris-Foulkes estimate = -241.65793405 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -165.50547095 Ry hartree contribution = 90.61963551 Ry xc contribution = -53.71441088 Ry ewald contribution = -113.05691140 Ry smearing contrib. (-TS) = -0.00077724 Ry convergence has been achieved in 14 iterations Writing output data file CrI2.save init_run : 22.67s CPU 43.16s WALL ( 1 calls) electrons : 892.50s CPU 902.16s WALL ( 1 calls) Called by init_run: wfcinit : 17.97s CPU 19.87s WALL ( 1 calls) potinit : 0.62s CPU 3.11s WALL ( 1 calls) Called by electrons: c_bands : 647.72s CPU 652.38s WALL ( 14 calls) sum_band : 238.30s CPU 240.85s WALL ( 14 calls) v_of_rho : 0.79s CPU 2.30s WALL ( 15 calls) v_h : 0.04s CPU 0.07s WALL ( 15 calls) v_xc : 0.74s CPU 1.64s WALL ( 15 calls) newd : 4.94s CPU 5.42s WALL ( 15 calls) mix_rho : 0.77s CPU 1.70s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.06s CPU 1.64s WALL ( 6554 calls) cegterg : 625.62s CPU 629.73s WALL ( 3164 calls) Called by sum_band: sum_band:bec : 5.24s CPU 6.66s WALL ( 3164 calls) addusdens : 2.38s CPU 2.40s WALL ( 14 calls) Called by *egterg: h_psi : 510.49s CPU 517.83s WALL ( 12067 calls) s_psi : 19.72s CPU 20.05s WALL ( 12067 calls) g_psi : 0.29s CPU 0.45s WALL ( 8677 calls) cdiaghg : 54.95s CPU 53.99s WALL ( 11841 calls) cegterg:over : 22.42s CPU 19.79s WALL ( 8677 calls) cegterg:upda : 1.41s CPU 3.92s WALL ( 8677 calls) cegterg:last : 0.90s CPU 2.05s WALL ( 3164 calls) Called by h_psi: h_psi:vloc : 472.02s CPU 478.35s WALL ( 12067 calls) h_psi:vnl : 38.16s CPU 38.82s WALL ( 12067 calls) add_vuspsi : 10.98s CPU 15.13s WALL ( 12067 calls) General routines calbec : 38.09s CPU 33.22s WALL ( 15231 calls) fft : 1.54s CPU 3.82s WALL ( 449 calls) ffts : 0.12s CPU 0.31s WALL ( 116 calls) fftw : 521.19s CPU 517.36s WALL ( 1280224 calls) interpolate : 0.49s CPU 0.69s WALL ( 116 calls) Parallel routines fft_scatter : 341.32s CPU 283.39s WALL ( 1280789 calls) PWSCF : 15m34.93s CPU 16m51.29s WALL This run was terminated on: 10:48:44 24May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=